3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile

C14H8N2S2 — CID 175011719

IUPAC3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile
SMILESN#Cc1cccc(-c2c(S)ccc3cnsc23)c1
InChIInChI=1S/C14H8N2S2/c15-7-9-2-1-3-10(6-9)13-12(17)5-4-11-8-16-18-14(11)13/h1-6,8,17H
InChIKeyRRBGCLRDSHXKRK-UHFFFAOYSA-N
MW268.37 g/mol
LogP4.12
Rot. Bonds1

About 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile

3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile (PubChem CID 175011719) has the molecular formula C14H8N2S2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile
PubChem CID175011719
Molecular FormulaC14H8N2S2
Molecular Weight268.37 g/mol
Exact Mass268.01
IUPAC Name3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile
SMILESN#Cc1cccc(-c2c(S)ccc3cnsc23)c1
InChIInChI=1S/C14H8N2S2/c15-7-9-2-1-3-10(6-9)13-12(17)5-4-11-8-16-18-14(11)13/h1-6,8,17H
InChIKeyRRBGCLRDSHXKRK-UHFFFAOYSA-N
XLogP4.12
TPSA36.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile 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

3-(2-sulfanylnaphthalen-1-yl)benzonitrile
CID 175013764
1,2-benzothiazole-6-carbonitrile
CID 69163321
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(2,6-dibromophenyl)benzonitrile
CID 153317641
3-(2,4-difluoro-3-pyridinyl)benzonitrile
CID 68537562
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzonitrile
CID 89026906
3-[6-(4-cyanophenyl)-2-pyridinyl]benzonitrile
CID 10016570
7-methyl-1,2-benzothiazole-6-carbonitrile
CID 130064190
3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 140808030

Frequently Asked Questions

What is the IUPAC name of 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile?
The IUPAC name of 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile (CID 175011719) is 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile.
What is the SMILES notation for 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile?
The canonical SMILES for 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile is N#Cc1cccc(-c2c(S)ccc3cnsc23)c1.
What is the InChIKey of 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile?
The InChIKey is RRBGCLRDSHXKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S2/c15-7-9-2-1-3-10(6-9)13-12(17)5-4-11-8-16-18-14(11)13/h1-6,8,17H.
What are the key properties of 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile?
3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile has a molecular weight of 268.37 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile is sourced from PubChem (CID 175011719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).