2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile

C17H10ClNOS — CID 115945350

IUPAC2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile
SMILESN#Cc1c(Cl)cccc1Sc1ccc(O)c2ccccc12
InChIInChI=1S/C17H10ClNOS/c18-14-6-3-7-16(13(14)10-19)21-17-9-8-15(20)11-4-1-2-5-12(11)17/h1-9,20H
InChIKeyBRZPUXIFHWDBPU-UHFFFAOYSA-N
MW311.79 g/mol
LogP5.22
Rot. Bonds2

About 2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile

2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile (PubChem CID 115945350) has the molecular formula C17H10ClNOS and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile
PubChem CID115945350
Molecular FormulaC17H10ClNOS
Molecular Weight311.79 g/mol
Exact Mass311.02
IUPAC Name2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile
SMILESN#Cc1c(Cl)cccc1Sc1ccc(O)c2ccccc12
InChIInChI=1S/C17H10ClNOS/c18-14-6-3-7-16(13(14)10-19)21-17-9-8-15(20)11-4-1-2-5-12(11)17/h1-9,20H
InChIKeyBRZPUXIFHWDBPU-UHFFFAOYSA-N
XLogP5.22
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.79
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile?
The IUPAC name of 2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile (CID 115945350) is 2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile is N#Cc1c(Cl)cccc1Sc1ccc(O)c2ccccc12.
What is the InChIKey of 2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile?
The InChIKey is BRZPUXIFHWDBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNOS/c18-14-6-3-7-16(13(14)10-19)21-17-9-8-15(20)11-4-1-2-5-12(11)17/h1-9,20H.
What are the key properties of 2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile?
2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile has a molecular weight of 311.79 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile is sourced from PubChem (CID 115945350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).