3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile

C10H8ClNS — CID 79217951

IUPAC3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile
SMILESCSc1ccccc1C(Cl)=CC#N
InChIInChI=1S/C10H8ClNS/c1-13-10-5-3-2-4-8(10)9(11)6-7-12/h2-6H,1H3
InChIKeyMDTVZEHJDRSUQF-UHFFFAOYSA-N
MW209.70 g/mol
LogP3.51
Rot. Bonds2

About 3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile

3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile (PubChem CID 79217951) has the molecular formula C10H8ClNS and a molecular weight of 209.70 g/mol. Its IUPAC name is 3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile
PubChem CID79217951
Molecular FormulaC10H8ClNS
Molecular Weight209.70 g/mol
Exact Mass209.01
IUPAC Name3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile
SMILESCSc1ccccc1C(Cl)=CC#N
InChIInChI=1S/C10H8ClNS/c1-13-10-5-3-2-4-8(10)9(11)6-7-12/h2-6H,1H3
InChIKeyMDTVZEHJDRSUQF-UHFFFAOYSA-N
XLogP3.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.70
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of 3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile (CID 79217951) is 3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile is CSc1ccccc1C(Cl)=CC#N.
What is the InChIKey of 3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is MDTVZEHJDRSUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS/c1-13-10-5-3-2-4-8(10)9(11)6-7-12/h2-6H,1H3.
What are the key properties of 3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile?
3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile has a molecular weight of 209.70 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 79217951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).