3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile

C10H8ClNS — CID 57187554

IUPAC3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile
SMILESCSc1cc(Cl)ccc1C=CC#N
InChIInChI=1S/C10H8ClNS/c1-13-10-7-9(11)5-4-8(10)3-2-6-12/h2-5,7H,1H3
InChIKeyHKXKXDOFPVMHRM-UHFFFAOYSA-N
MW209.70 g/mol
LogP3.60
Rot. Bonds2

About 3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile

3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile (PubChem CID 57187554) has the molecular formula C10H8ClNS and a molecular weight of 209.70 g/mol. Its IUPAC name is 3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile
PubChem CID57187554
Molecular FormulaC10H8ClNS
Molecular Weight209.70 g/mol
Exact Mass209.01
IUPAC Name3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile
SMILESCSc1cc(Cl)ccc1C=CC#N
InChIInChI=1S/C10H8ClNS/c1-13-10-7-9(11)5-4-8(10)3-2-6-12/h2-5,7H,1H3
InChIKeyHKXKXDOFPVMHRM-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile (CID 57187554) is 3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile is CSc1cc(Cl)ccc1C=CC#N.
What is the InChIKey of 3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is HKXKXDOFPVMHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS/c1-13-10-7-9(11)5-4-8(10)3-2-6-12/h2-5,7H,1H3.
What are the key properties of 3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile?
3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile has a molecular weight of 209.70 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 57187554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).