3-chloro-5-sulfanylbenzonitrile

C7H4ClNS — CID 59765566

IUPAC3-chloro-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)cc(Cl)c1
InChIInChI=1S/C7H4ClNS/c8-6-1-5(4-9)2-7(10)3-6/h1-3,10H
InChIKeySZCQFGBXBRVLOZ-UHFFFAOYSA-N
MW169.64 g/mol
LogP2.50
Rot. Bonds

About 3-chloro-5-sulfanylbenzonitrile

3-chloro-5-sulfanylbenzonitrile (PubChem CID 59765566) has the molecular formula C7H4ClNS and a molecular weight of 169.64 g/mol. Its IUPAC name is 3-chloro-5-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-chloro-5-sulfanylbenzonitrile
PubChem CID59765566
Molecular FormulaC7H4ClNS
Molecular Weight169.64 g/mol
Exact Mass168.98
IUPAC Name3-chloro-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)cc(Cl)c1
InChIInChI=1S/C7H4ClNS/c8-6-1-5(4-9)2-7(10)3-6/h1-3,10H
InChIKeySZCQFGBXBRVLOZ-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.64
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-sulfanylbenzonitrile?
The IUPAC name of 3-chloro-5-sulfanylbenzonitrile (CID 59765566) is 3-chloro-5-sulfanylbenzonitrile.
What is the SMILES notation for 3-chloro-5-sulfanylbenzonitrile?
The canonical SMILES for 3-chloro-5-sulfanylbenzonitrile is N#Cc1cc(S)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-sulfanylbenzonitrile?
The InChIKey is SZCQFGBXBRVLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS/c8-6-1-5(4-9)2-7(10)3-6/h1-3,10H.
What are the key properties of 3-chloro-5-sulfanylbenzonitrile?
3-chloro-5-sulfanylbenzonitrile has a molecular weight of 169.64 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-sulfanylbenzonitrile is sourced from PubChem (CID 59765566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).