3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile

C10H9Cl2NS — CID 82181449

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile
SMILESN#CCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NS/c11-9-3-2-8(6-10(9)12)7-14-5-1-4-13/h2-3,6H,1,5,7H2
InChIKeyOLAWCNLQLFYPJU-UHFFFAOYSA-N
MW246.16 g/mol
LogP4.14
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile

3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile (PubChem CID 82181449) has the molecular formula C10H9Cl2NS and a molecular weight of 246.16 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile
PubChem CID82181449
Molecular FormulaC10H9Cl2NS
Molecular Weight246.16 g/mol
Exact Mass244.98
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile
SMILESN#CCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NS/c11-9-3-2-8(6-10(9)12)7-14-5-1-4-13/h2-3,6H,1,5,7H2
InChIKeyOLAWCNLQLFYPJU-UHFFFAOYSA-N
XLogP4.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]butanenitrile
CID 78789979
2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile
CID 94804911
2-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethoxy]ethanamine
CID 82181088
4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
CID 82183074
3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile
CID 69122479
(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049217
2-[(3,4-dichlorophenyl)methylsulfanylmethyl]thiophene
CID 5060586
N-(3-cyanopropyl)-2-(3,4-dichlorophenyl)acetamide
CID 63047177
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8798737
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]butanenitrile
CID 99831906
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile (CID 82181449) is 3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile is N#CCCSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile?
The InChIKey is OLAWCNLQLFYPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NS/c11-9-3-2-8(6-10(9)12)7-14-5-1-4-13/h2-3,6H,1,5,7H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile?
3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile has a molecular weight of 246.16 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile is sourced from PubChem (CID 82181449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).