5-sulfanyl-1,3-thiazole-4-carbonitrile

C4H2N2S2 — CID 45121851

IUPAC5-sulfanyl-1,3-thiazole-4-carbonitrile
SMILESN#Cc1ncsc1S
InChIInChI=1S/C4H2N2S2/c5-1-3-4(7)8-2-6-3/h2,7H
InChIKeyKFRGLNDCJSFQFK-UHFFFAOYSA-N
MW142.21 g/mol
LogP1.30
Rot. Bonds

About 5-sulfanyl-1,3-thiazole-4-carbonitrile

5-sulfanyl-1,3-thiazole-4-carbonitrile (PubChem CID 45121851) has the molecular formula C4H2N2S2 and a molecular weight of 142.21 g/mol. Its IUPAC name is 5-sulfanyl-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-sulfanyl-1,3-thiazole-4-carbonitrile
PubChem CID45121851
Molecular FormulaC4H2N2S2
Molecular Weight142.21 g/mol
Exact Mass141.97
IUPAC Name5-sulfanyl-1,3-thiazole-4-carbonitrile
SMILESN#Cc1ncsc1S
InChIInChI=1S/C4H2N2S2/c5-1-3-4(7)8-2-6-3/h2,7H
InChIKeyKFRGLNDCJSFQFK-UHFFFAOYSA-N
XLogP1.30
TPSA36.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfanyl-1,3-thiazole-4-carbonitrile?
The IUPAC name of 5-sulfanyl-1,3-thiazole-4-carbonitrile (CID 45121851) is 5-sulfanyl-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 5-sulfanyl-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 5-sulfanyl-1,3-thiazole-4-carbonitrile is N#Cc1ncsc1S.
What is the InChIKey of 5-sulfanyl-1,3-thiazole-4-carbonitrile?
The InChIKey is KFRGLNDCJSFQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2S2/c5-1-3-4(7)8-2-6-3/h2,7H.
What are the key properties of 5-sulfanyl-1,3-thiazole-4-carbonitrile?
5-sulfanyl-1,3-thiazole-4-carbonitrile has a molecular weight of 142.21 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyl-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 45121851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).