propa-1,2-dienyl N-sulfanylcarbamate

C4H5NO2S — CID 176517086

IUPACpropa-1,2-dienyl N-sulfanylcarbamate
SMILESC=C=COC(=O)NS
InChIInChI=1S/C4H5NO2S/c1-2-3-7-4(6)5-8/h3,8H,1H2,(H,5,6)
InChIKeyRWXMULIWYUBTBO-UHFFFAOYSA-N
MW131.16 g/mol
LogP0.86
Rot. Bonds1

About propa-1,2-dienyl N-sulfanylcarbamate

propa-1,2-dienyl N-sulfanylcarbamate (PubChem CID 176517086) has the molecular formula C4H5NO2S and a molecular weight of 131.16 g/mol. Its IUPAC name is propa-1,2-dienyl N-sulfanylcarbamate.

Molecular Properties

Compound Namepropa-1,2-dienyl N-sulfanylcarbamate
PubChem CID176517086
Molecular FormulaC4H5NO2S
Molecular Weight131.16 g/mol
Exact Mass131.00
IUPAC Namepropa-1,2-dienyl N-sulfanylcarbamate
SMILESC=C=COC(=O)NS
InChIInChI=1S/C4H5NO2S/c1-2-3-7-4(6)5-8/h3,8H,1H2,(H,5,6)
InChIKeyRWXMULIWYUBTBO-UHFFFAOYSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.16
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze propa-1,2-dienyl N-sulfanylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl N-sulfanylcarbamate
CID 90994311
methyl N-propa-1,2-dienylcarbamate
CID 15688714
silyl buta-2,3-dienoate
CID 174913933
propan-2-yl N-sulfanylcarbamate
CID 57037214
potassium;buta-2,3-dienoic acid;hydride
CID 176540162
1-methoxyethyl buta-2,3-dienoate
CID 21057454
N-prop-2-enoylbuta-2,3-dienamide
CID 87127669
N-methylsulfanylbuta-2,3-dienamide
CID 176523508
ethenyl 2-methylbuta-2,3-dienoate
CID 174869086
methylsilyl buta-2,3-dienoate
CID 123240831
2-(buta-2,3-dienoylamino)ethyl 2-methylprop-2-enoate
CID 134458425
aziridin-1-yl buta-2,3-dienoate
CID 22966692

Frequently Asked Questions

What is the IUPAC name of propa-1,2-dienyl N-sulfanylcarbamate?
The IUPAC name of propa-1,2-dienyl N-sulfanylcarbamate (CID 176517086) is propa-1,2-dienyl N-sulfanylcarbamate.
What is the SMILES notation for propa-1,2-dienyl N-sulfanylcarbamate?
The canonical SMILES for propa-1,2-dienyl N-sulfanylcarbamate is C=C=COC(=O)NS.
What is the InChIKey of propa-1,2-dienyl N-sulfanylcarbamate?
The InChIKey is RWXMULIWYUBTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S/c1-2-3-7-4(6)5-8/h3,8H,1H2,(H,5,6).
What are the key properties of propa-1,2-dienyl N-sulfanylcarbamate?
propa-1,2-dienyl N-sulfanylcarbamate has a molecular weight of 131.16 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propa-1,2-dienyl N-sulfanylcarbamate is sourced from PubChem (CID 176517086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).