2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile

C11H8N2S2 — CID 2243317

IUPAC2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc(-c2ccccc2)cs1
InChIInChI=1S/C11H8N2S2/c12-6-7-14-11-13-10(8-15-11)9-4-2-1-3-5-9/h1-5,8H,7H2
InChIKeyURSIHXVFHUUAQS-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.43
Rot. Bonds3

About 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile

2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile (PubChem CID 2243317) has the molecular formula C11H8N2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile
PubChem CID2243317
Molecular FormulaC11H8N2S2
Molecular Weight232.33 g/mol
Exact Mass232.01
IUPAC Name2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc(-c2ccccc2)cs1
InChIInChI=1S/C11H8N2S2/c12-6-7-14-11-13-10(8-15-11)9-4-2-1-3-5-9/h1-5,8H,7H2
InChIKeyURSIHXVFHUUAQS-UHFFFAOYSA-N
XLogP3.43
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile (CID 2243317) is 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile is N#CCSc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile?
The InChIKey is URSIHXVFHUUAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S2/c12-6-7-14-11-13-10(8-15-11)9-4-2-1-3-5-9/h1-5,8H,7H2.
What are the key properties of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile?
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 2243317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).