2-(5,5-dimethylthian-3-ylidene)acetonitrile

C9H13NS — CID 79947209

IUPAC2-(5,5-dimethylthian-3-ylidene)acetonitrile
SMILESCC1(C)CSCC(=CC#N)C1
InChIInChI=1S/C9H13NS/c1-9(2)5-8(3-4-10)6-11-7-9/h3H,5-7H2,1-2H3
InChIKeyOOEVQSCYNOFURW-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.60
Rot. Bonds

About 2-(5,5-dimethylthian-3-ylidene)acetonitrile

2-(5,5-dimethylthian-3-ylidene)acetonitrile (PubChem CID 79947209) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-(5,5-dimethylthian-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(5,5-dimethylthian-3-ylidene)acetonitrile
PubChem CID79947209
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2-(5,5-dimethylthian-3-ylidene)acetonitrile
SMILESCC1(C)CSCC(=CC#N)C1
InChIInChI=1S/C9H13NS/c1-9(2)5-8(3-4-10)6-11-7-9/h3H,5-7H2,1-2H3
InChIKeyOOEVQSCYNOFURW-UHFFFAOYSA-N
XLogP2.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(5,5-dimethylthian-3-ylidene)acetonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(E)-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]prop-2-enenitrile
CID 13600109
4,4,5-Trimethylthiopyran-2-carbonitrile
CID 14472325
(2Z)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile
CID 23254360
(2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile
CID 23254361
(2Z)-2-(thian-3-ylidene)acetonitrile
CID 62873330
2-(Thian-3-ylidene)acetonitrile
CID 76951073
2-(2-Methylthian-3-ylidene)acetonitrile
CID 79951886
2-(4,4-Dimethylthian-3-ylidene)acetonitrile
CID 79955824
2-(4,4-Dimethylthian-3-ylidene)propanedinitrile
CID 130557466

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylthian-3-ylidene)acetonitrile?
The IUPAC name of 2-(5,5-dimethylthian-3-ylidene)acetonitrile (CID 79947209) is 2-(5,5-dimethylthian-3-ylidene)acetonitrile.
What is the SMILES notation for 2-(5,5-dimethylthian-3-ylidene)acetonitrile?
The canonical SMILES for 2-(5,5-dimethylthian-3-ylidene)acetonitrile is CC1(C)CSCC(=CC#N)C1.
What is the InChIKey of 2-(5,5-dimethylthian-3-ylidene)acetonitrile?
The InChIKey is OOEVQSCYNOFURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-9(2)5-8(3-4-10)6-11-7-9/h3H,5-7H2,1-2H3.
What are the key properties of 2-(5,5-dimethylthian-3-ylidene)acetonitrile?
2-(5,5-dimethylthian-3-ylidene)acetonitrile has a molecular weight of 167.28 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylthian-3-ylidene)acetonitrile is sourced from PubChem (CID 79947209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).