2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile

C9H8ClNOS — CID 62945221

IUPAC2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SCCO)cc1Cl
InChIInChI=1S/C9H8ClNOS/c10-9-5-8(13-4-3-12)2-1-7(9)6-11/h1-2,5,12H,3-4H2
InChIKeySQGUQDNHRCOSAH-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.30
Rot. Bonds3

About 2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile

2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile (PubChem CID 62945221) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile
PubChem CID62945221
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SCCO)cc1Cl
InChIInChI=1S/C9H8ClNOS/c10-9-5-8(13-4-3-12)2-1-7(9)6-11/h1-2,5,12H,3-4H2
InChIKeySQGUQDNHRCOSAH-UHFFFAOYSA-N
XLogP2.30
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile?
The IUPAC name of 2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile (CID 62945221) is 2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile is N#Cc1ccc(SCCO)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile?
The InChIKey is SQGUQDNHRCOSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c10-9-5-8(13-4-3-12)2-1-7(9)6-11/h1-2,5,12H,3-4H2.
What are the key properties of 2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile?
2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile has a molecular weight of 213.69 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-hydroxyethylsulfanyl)benzonitrile is sourced from PubChem (CID 62945221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).