5-bromo-2-chloro-4-sulfanylbenzonitrile

C7H3BrClNS — CID 163969287

IUPAC5-bromo-2-chloro-4-sulfanylbenzonitrile
SMILESN#Cc1cc(Br)c(S)cc1Cl
InChIInChI=1S/C7H3BrClNS/c8-5-1-4(3-10)6(9)2-7(5)11/h1-2,11H
InChIKeySOOWHBUCXOJOHM-UHFFFAOYSA-N
MW248.53 g/mol
LogP3.26
Rot. Bonds

About 5-bromo-2-chloro-4-sulfanylbenzonitrile

5-bromo-2-chloro-4-sulfanylbenzonitrile (PubChem CID 163969287) has the molecular formula C7H3BrClNS and a molecular weight of 248.53 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-sulfanylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2-chloro-4-sulfanylbenzonitrile
PubChem CID163969287
Molecular FormulaC7H3BrClNS
Molecular Weight248.53 g/mol
Exact Mass246.89
IUPAC Name5-bromo-2-chloro-4-sulfanylbenzonitrile
SMILESN#Cc1cc(Br)c(S)cc1Cl
InChIInChI=1S/C7H3BrClNS/c8-5-1-4(3-10)6(9)2-7(5)11/h1-2,11H
InChIKeySOOWHBUCXOJOHM-UHFFFAOYSA-N
XLogP3.26
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Allyl-5-bromo-2-chloro-4-mercaptobenzonitrile
CID 86714062
3-Bromo-2-chloro-6-sulfanylbenzonitrile
CID 156859232
2-Bromo-3-chloro-4-cyanobenzenesulfonyl chloride
CID 131050703
2-Bromo-5-chloro-4-cyanobenzenesulfonyl chloride
CID 131118684
6-Bromo-3-chloro-2-cyanobenzenesulfonyl chloride
CID 131138023

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-sulfanylbenzonitrile?
The IUPAC name of 5-bromo-2-chloro-4-sulfanylbenzonitrile (CID 163969287) is 5-bromo-2-chloro-4-sulfanylbenzonitrile.
What is the SMILES notation for 5-bromo-2-chloro-4-sulfanylbenzonitrile?
The canonical SMILES for 5-bromo-2-chloro-4-sulfanylbenzonitrile is N#Cc1cc(Br)c(S)cc1Cl.
What is the InChIKey of 5-bromo-2-chloro-4-sulfanylbenzonitrile?
The InChIKey is SOOWHBUCXOJOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNS/c8-5-1-4(3-10)6(9)2-7(5)11/h1-2,11H.
What are the key properties of 5-bromo-2-chloro-4-sulfanylbenzonitrile?
5-bromo-2-chloro-4-sulfanylbenzonitrile has a molecular weight of 248.53 g/mol, XLogP of 3.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-sulfanylbenzonitrile is sourced from PubChem (CID 163969287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).