3,3-bis(sulfanyl)propanenitrile;carbamic acid

C4H8N2O2S2 — CID 175430207

IUPAC3,3-bis(sulfanyl)propanenitrile;carbamic acid
SMILESN#CCC(S)S.NC(=O)O
InChIInChI=1S/C3H5NS2.CH3NO2/c4-2-1-3(5)6;2-1(3)4/h3,5-6H,1H2;2H2,(H,3,4)
InChIKeySSWFLIVTCWLGRV-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.71
Rot. Bonds1

About 3,3-bis(sulfanyl)propanenitrile;carbamic acid

3,3-bis(sulfanyl)propanenitrile;carbamic acid (PubChem CID 175430207) has the molecular formula C4H8N2O2S2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,3-bis(sulfanyl)propanenitrile;carbamic acid.

Molecular Properties

Compound Name3,3-bis(sulfanyl)propanenitrile;carbamic acid
PubChem CID175430207
Molecular FormulaC4H8N2O2S2
Molecular Weight180.25 g/mol
Exact Mass180.00
IUPAC Name3,3-bis(sulfanyl)propanenitrile;carbamic acid
SMILESN#CCC(S)S.NC(=O)O
InChIInChI=1S/C3H5NS2.CH3NO2/c4-2-1-3(5)6;2-1(3)4/h3,5-6H,1H2;2H2,(H,3,4)
InChIKeySSWFLIVTCWLGRV-UHFFFAOYSA-N
XLogP0.71
TPSA87.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

carbamic acid;3-cyanopropanoic acid
CID 175385883
2-(1-cyanopropan-2-yl)propanedioic acid
CID 118982124
3-[(2-cyano-1-phenylethyl)amino]propanamide
CID 62779874
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
(2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655200
potassium;4-cyano-3-hydroxybutanoic acid;hydride
CID 173046665
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
(1-cyano-3,3-dimethylbutan-2-yl) carbamate
CID 89240462
5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid
CID 176543754
benzhydryl (2R)-3-cyano-2-phenylpropanoate
CID 166439913
methyl 3-cyano-2-methoxypropanoate
CID 558532
methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride
CID 24775134

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(sulfanyl)propanenitrile;carbamic acid?
The IUPAC name of 3,3-bis(sulfanyl)propanenitrile;carbamic acid (CID 175430207) is 3,3-bis(sulfanyl)propanenitrile;carbamic acid.
What is the SMILES notation for 3,3-bis(sulfanyl)propanenitrile;carbamic acid?
The canonical SMILES for 3,3-bis(sulfanyl)propanenitrile;carbamic acid is N#CCC(S)S.NC(=O)O.
What is the InChIKey of 3,3-bis(sulfanyl)propanenitrile;carbamic acid?
The InChIKey is SSWFLIVTCWLGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NS2.CH3NO2/c4-2-1-3(5)6;2-1(3)4/h3,5-6H,1H2;2H2,(H,3,4).
What are the key properties of 3,3-bis(sulfanyl)propanenitrile;carbamic acid?
3,3-bis(sulfanyl)propanenitrile;carbamic acid has a molecular weight of 180.25 g/mol, XLogP of 0.71, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(sulfanyl)propanenitrile;carbamic acid is sourced from PubChem (CID 175430207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).