2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile

C11H9NS2 — CID 130942145

IUPAC2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
SMILESCc1sc2cc(S)ccc2c1CC#N
InChIInChI=1S/C11H9NS2/c1-7-9(4-5-12)10-3-2-8(13)6-11(10)14-7/h2-3,6,13H,4H2,1H3
InChIKeyDKNSOOYQLJVUDO-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.56
Rot. Bonds1

About 2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile

2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile (PubChem CID 130942145) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
PubChem CID130942145
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Name2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
SMILESCc1sc2cc(S)ccc2c1CC#N
InChIInChI=1S/C11H9NS2/c1-7-9(4-5-12)10-3-2-8(13)6-11(10)14-7/h2-3,6,13H,4H2,1H3
InChIKeyDKNSOOYQLJVUDO-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-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130827079
2-(6-amino-2-bromo-1-benzothiophen-3-yl)acetonitrile
CID 131033952
2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 131001454
2-(4-methyl-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130900275
[6-(bromomethyl)-2-methyl-1-benzothiophen-3-yl]methanol
CID 131091512
2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol
CID 130913392
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
2-(2,4,6-trimethylphenyl)acetonitrile
CID 520698
2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile
CID 170886230
2-(6-methoxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 83912133
3-(3-bromopropyl)-2-methyl-1-benzothiophene
CID 119084208
2-(4-iodo-5-methyl-1-benzothiophen-2-yl)acetonitrile
CID 130857335

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile?
The IUPAC name of 2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile (CID 130942145) is 2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile?
The canonical SMILES for 2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile is Cc1sc2cc(S)ccc2c1CC#N.
What is the InChIKey of 2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile?
The InChIKey is DKNSOOYQLJVUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS2/c1-7-9(4-5-12)10-3-2-8(13)6-11(10)14-7/h2-3,6,13H,4H2,1H3.
What are the key properties of 2-(2-methyl-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile?
2-(2-methyl-6-sulfanyl-1-benzothiophen-3-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-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile is sourced from PubChem (CID 130942145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).