2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile

C11H9NS2 — CID 130827079

IUPAC2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
SMILESCc1ccc2sc(S)cc2c1CC#N
InChIInChI=1S/C11H9NS2/c1-7-2-3-10-9(6-11(13)14-10)8(7)4-5-12/h2-3,6,13H,4H2,1H3
InChIKeyPNNGPOJSWLLCNQ-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.56
Rot. Bonds1

About 2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile

2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile (PubChem CID 130827079) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
PubChem CID130827079
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Name2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
SMILESCc1ccc2sc(S)cc2c1CC#N
InChIInChI=1S/C11H9NS2/c1-7-2-3-10-9(6-11(13)14-10)8(7)4-5-12/h2-3,6,13H,4H2,1H3
InChIKeyPNNGPOJSWLLCNQ-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-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
CID 130942145
2-(4-iodo-5-methyl-1-benzothiophen-2-yl)acetonitrile
CID 130857335
2-(4-methyl-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130900275
2-(2-bromo-3,6-dimethylphenyl)acetonitrile
CID 54544905
2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile
CID 131033901
2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile
CID 131096751
2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
CID 130839609
2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130805533
2-(7-iodo-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130987100
4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
CID 131015688
2-(2,4,6-trimethylphenyl)acetonitrile
CID 520698
2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile
CID 131076509

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile (CID 130827079) is 2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile is Cc1ccc2sc(S)cc2c1CC#N.
What is the InChIKey of 2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is PNNGPOJSWLLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS2/c1-7-2-3-10-9(6-11(13)14-10)8(7)4-5-12/h2-3,6,13H,4H2,1H3.
What are the key properties of 2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile?
2-(5-methyl-2-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-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 130827079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).