5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile

C13H9Cl2NO2S — CID 30032109

IUPAC5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(SCCO)c(Cl)c2Cl)o1
InChIInChI=1S/C13H9Cl2NO2S/c14-12-9(10-3-1-8(7-16)18-10)2-4-11(13(12)15)19-6-5-17/h1-4,17H,5-6H2
InChIKeyYTVAPMJXMQXBHR-UHFFFAOYSA-N
MW314.19 g/mol
LogP4.21
Rot. Bonds4

About 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile

5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile (PubChem CID 30032109) has the molecular formula C13H9Cl2NO2S and a molecular weight of 314.19 g/mol. Its IUPAC name is 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile
PubChem CID30032109
Molecular FormulaC13H9Cl2NO2S
Molecular Weight314.19 g/mol
Exact Mass312.97
IUPAC Name5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(SCCO)c(Cl)c2Cl)o1
InChIInChI=1S/C13H9Cl2NO2S/c14-12-9(10-3-1-8(7-16)18-10)2-4-11(13(12)15)19-6-5-17/h1-4,17H,5-6H2
InChIKeyYTVAPMJXMQXBHR-UHFFFAOYSA-N
XLogP4.21
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile?
The IUPAC name of 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile (CID 30032109) is 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile?
The canonical SMILES for 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile is N#Cc1ccc(-c2ccc(SCCO)c(Cl)c2Cl)o1.
What is the InChIKey of 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile?
The InChIKey is YTVAPMJXMQXBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S/c14-12-9(10-3-1-8(7-16)18-10)2-4-11(13(12)15)19-6-5-17/h1-4,17H,5-6H2.
What are the key properties of 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile?
5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile has a molecular weight of 314.19 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbonitrile is sourced from PubChem (CID 30032109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).