Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45018
Common Name:	3-(Methylthio)-1-propene
Systematic Name:	3-(methylsulfanyl)prop-1-ene
RefMet Name:	3-(Methylthio)-1-propene
Synonyms:	[PubChem Synonyms]
Exact Mass:	88.0347 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C4H8S
InChIKey:	NVLPQIPTCCLBEU-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds
ClassyFire class:	Allyl sulfur compounds
ClassyFire subclass:	Allyl sulfur compounds
ClassyFire direct parent:	Aliphatic acyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	C=CCSC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	66282
CHEBI ID:	89856
HMDB ID:	HMDB0031653
Chemspider ID:	21159856
Plant Metabolite Hub(Pmhub):	MS000095005
PhytoHub ID:	PHUB001855

Calculated physicochemical properties (?):

Heavy Atoms:	5
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	93.63 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	1.82
Molar Refractivity:	29.07
Fraction sp3 Carbons:	0.50
sp3 Carbons:	2

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.