4-methyl-1-oxothiepane-4-carbonitrile

C8H13NOS — CID 170274813

IUPAC4-methyl-1-oxothiepane-4-carbonitrile
SMILESCC1(C#N)CCCS(=O)CC1
InChIInChI=1S/C8H13NOS/c1-8(7-9)3-2-5-11(10)6-4-8/h2-6H2,1H3
InChIKeyFLDVKGPPZKUTNR-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.45
Rot. Bonds

About 4-methyl-1-oxothiepane-4-carbonitrile

4-methyl-1-oxothiepane-4-carbonitrile (PubChem CID 170274813) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 4-methyl-1-oxothiepane-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-oxothiepane-4-carbonitrile
PubChem CID170274813
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name4-methyl-1-oxothiepane-4-carbonitrile
SMILESCC1(C#N)CCCS(=O)CC1
InChIInChI=1S/C8H13NOS/c1-8(7-9)3-2-5-11(10)6-4-8/h2-6H2,1H3
InChIKeyFLDVKGPPZKUTNR-UHFFFAOYSA-N
XLogP1.45
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methyl-1-oxothiepane-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-oxothiepane-4-carbonitrile?
The IUPAC name of 4-methyl-1-oxothiepane-4-carbonitrile (CID 170274813) is 4-methyl-1-oxothiepane-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-oxothiepane-4-carbonitrile?
The canonical SMILES for 4-methyl-1-oxothiepane-4-carbonitrile is CC1(C#N)CCCS(=O)CC1.
What is the InChIKey of 4-methyl-1-oxothiepane-4-carbonitrile?
The InChIKey is FLDVKGPPZKUTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-8(7-9)3-2-5-11(10)6-4-8/h2-6H2,1H3.
What are the key properties of 4-methyl-1-oxothiepane-4-carbonitrile?
4-methyl-1-oxothiepane-4-carbonitrile has a molecular weight of 171.26 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxothiepane-4-carbonitrile is sourced from PubChem (CID 170274813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).