4H-cyclohepta[b]thiophene-3-carbonitrile

C10H7NS — CID 174626676

IUPAC4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#Cc1csc2c1CC=CC=C2
InChIInChI=1S/C10H7NS/c11-6-8-7-12-10-5-3-1-2-4-9(8)10/h1-3,5,7H,4H2
InChIKeyMPRHHDFPCJUWNA-UHFFFAOYSA-N
MW173.24 g/mol
LogP2.75
Rot. Bonds

About 4H-cyclohepta[b]thiophene-3-carbonitrile

4H-cyclohepta[b]thiophene-3-carbonitrile (PubChem CID 174626676) has the molecular formula C10H7NS and a molecular weight of 173.24 g/mol. Its IUPAC name is 4H-cyclohepta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4H-cyclohepta[b]thiophene-3-carbonitrile
PubChem CID174626676
Molecular FormulaC10H7NS
Molecular Weight173.24 g/mol
Exact Mass173.03
IUPAC Name4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#Cc1csc2c1CC=CC=C2
InChIInChI=1S/C10H7NS/c11-6-8-7-12-10-5-3-1-2-4-9(8)10/h1-3,5,7H,4H2
InChIKeyMPRHHDFPCJUWNA-UHFFFAOYSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4H-cyclohepta[b]thiophene-3-carbonitrile?
The IUPAC name of 4H-cyclohepta[b]thiophene-3-carbonitrile (CID 174626676) is 4H-cyclohepta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 4H-cyclohepta[b]thiophene-3-carbonitrile?
The canonical SMILES for 4H-cyclohepta[b]thiophene-3-carbonitrile is N#Cc1csc2c1CC=CC=C2.
What is the InChIKey of 4H-cyclohepta[b]thiophene-3-carbonitrile?
The InChIKey is MPRHHDFPCJUWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS/c11-6-8-7-12-10-5-3-1-2-4-9(8)10/h1-3,5,7H,4H2.
What are the key properties of 4H-cyclohepta[b]thiophene-3-carbonitrile?
4H-cyclohepta[b]thiophene-3-carbonitrile has a molecular weight of 173.24 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-cyclohepta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 174626676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).