2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile

C11H9NS2 — CID 131001454

IUPAC2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile
SMILESCc1sc2cccc(CC#N)c2c1S
InChIInChI=1S/C11H9NS2/c1-7-11(13)10-8(5-6-12)3-2-4-9(10)14-7/h2-4,13H,5H2,1H3
InChIKeyZUZWBXORDZWMDR-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.56
Rot. Bonds1

About 2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile

2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile (PubChem CID 131001454) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile
PubChem CID131001454
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Name2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile
SMILESCc1sc2cccc(CC#N)c2c1S
InChIInChI=1S/C11H9NS2/c1-7-11(13)10-8(5-6-12)3-2-4-9(10)14-7/h2-4,13H,5H2,1H3
InChIKeyZUZWBXORDZWMDR-UHFFFAOYSA-N
XLogP3.56
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile
CID 131218580
2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile
CID 13248502
2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol
CID 131057231
2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
CID 130942145
2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile
CID 84784894
4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol
CID 130971294
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
2-(8-tert-butylnaphthalen-1-yl)acetonitrile
CID 168848356
ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile
CID 142064777
3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene
CID 88934784
4-ethyl-3-methoxy-1-benzothiophene-2-thiol
CID 131124437
2-(3-fluoro-2-methoxyphenyl)acetonitrile
CID 46737695

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile (CID 131001454) is 2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile is Cc1sc2cccc(CC#N)c2c1S.
What is the InChIKey of 2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is ZUZWBXORDZWMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS2/c1-7-11(13)10-8(5-6-12)3-2-4-9(10)14-7/h2-4,13H,5H2,1H3.
What are the key properties of 2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile?
2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 219.33 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 131001454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).