7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile

C10H7NS2 — CID 130805969

IUPAC7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(S)c2c(C#N)csc12
InChIInChI=1S/C10H7NS2/c1-6-2-3-8(12)9-7(4-11)5-13-10(6)9/h2-3,5,12H,1H3
InChIKeyRXTCZDZGMDKEQA-UHFFFAOYSA-N
MW205.31 g/mol
LogP3.37
Rot. Bonds

About 7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile

7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile (PubChem CID 130805969) has the molecular formula C10H7NS2 and a molecular weight of 205.31 g/mol. Its IUPAC name is 7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
PubChem CID130805969
Molecular FormulaC10H7NS2
Molecular Weight205.31 g/mol
Exact Mass205.00
IUPAC Name7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(S)c2c(C#N)csc12
InChIInChI=1S/C10H7NS2/c1-6-2-3-8(12)9-7(4-11)5-13-10(6)9/h2-3,5,12H,1H3
InChIKeyRXTCZDZGMDKEQA-UHFFFAOYSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 53.37
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

7-amino-4-methyl-1-benzothiophene-3-carbonitrile
CID 130914465
7-methylsulfanyl-6-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130970950
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
4,7-dibromo-1-benzothiophene-3-carbonitrile
CID 130953719
4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130870629
4-amino-3-methyl-1-benzothiophene-7-carbonitrile
CID 131119383
4-fluoro-3-methyl-1-benzothiophene-7-carbonitrile
CID 131058049
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
7-methyl-1-benzothiophene-4-carbonitrile
CID 129152036
2,3-dimethyl-6-sulfanylbenzonitrile
CID 171015885
6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805655
7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile
CID 170767764

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile (CID 130805969) is 7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile is Cc1ccc(S)c2c(C#N)csc12.
What is the InChIKey of 7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile?
The InChIKey is RXTCZDZGMDKEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS2/c1-6-2-3-8(12)9-7(4-11)5-13-10(6)9/h2-3,5,12H,1H3.
What are the key properties of 7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile?
7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile has a molecular weight of 205.31 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130805969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).