3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile

C11H8N2S2 — CID 60552938

IUPAC3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2nccs2)c1
InChIInChI=1S/C11H8N2S2/c12-7-9-2-1-3-10(6-9)8-15-11-13-4-5-14-11/h1-6H,8H2
InChIKeySNSKULHIEOTHKL-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.31
Rot. Bonds3

About 3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile

3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile (PubChem CID 60552938) has the molecular formula C11H8N2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
PubChem CID60552938
Molecular FormulaC11H8N2S2
Molecular Weight232.33 g/mol
Exact Mass232.01
IUPAC Name3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2nccs2)c1
InChIInChI=1S/C11H8N2S2/c12-7-9-2-1-3-10(6-9)8-15-11-13-4-5-14-11/h1-6H,8H2
InChIKeySNSKULHIEOTHKL-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 103758889
3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
CID 115563482
3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile
CID 60960478
2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 33342216
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 61220084
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468
2-[(3-cyanophenyl)methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide
CID 87016425

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile (CID 60552938) is 3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile is N#Cc1cccc(CSc2nccs2)c1.
What is the InChIKey of 3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is SNSKULHIEOTHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S2/c12-7-9-2-1-3-10(6-9)8-15-11-13-4-5-14-11/h1-6H,8H2.
What are the key properties of 3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 60552938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).