3-bromo-2-chloro-6-sulfanylbenzonitrile

C7H3BrClNS — CID 156859232

IUPAC3-bromo-2-chloro-6-sulfanylbenzonitrile
SMILESN#Cc1c(S)ccc(Br)c1Cl
InChIInChI=1S/C7H3BrClNS/c8-5-1-2-6(11)4(3-10)7(5)9/h1-2,11H
InChIKeyLMPORXFBIQAXRL-UHFFFAOYSA-N
MW248.53 g/mol
LogP3.26
Rot. Bonds

About 3-bromo-2-chloro-6-sulfanylbenzonitrile

3-bromo-2-chloro-6-sulfanylbenzonitrile (PubChem CID 156859232) has the molecular formula C7H3BrClNS and a molecular weight of 248.53 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-2-chloro-6-sulfanylbenzonitrile
PubChem CID156859232
Molecular FormulaC7H3BrClNS
Molecular Weight248.53 g/mol
Exact Mass246.89
IUPAC Name3-bromo-2-chloro-6-sulfanylbenzonitrile
SMILESN#Cc1c(S)ccc(Br)c1Cl
InChIInChI=1S/C7H3BrClNS/c8-5-1-2-6(11)4(3-10)7(5)9/h1-2,11H
InChIKeyLMPORXFBIQAXRL-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-sulfanylbenzonitrile?
The IUPAC name of 3-bromo-2-chloro-6-sulfanylbenzonitrile (CID 156859232) is 3-bromo-2-chloro-6-sulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-2-chloro-6-sulfanylbenzonitrile?
The canonical SMILES for 3-bromo-2-chloro-6-sulfanylbenzonitrile is N#Cc1c(S)ccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-6-sulfanylbenzonitrile?
The InChIKey is LMPORXFBIQAXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNS/c8-5-1-2-6(11)4(3-10)7(5)9/h1-2,11H.
What are the key properties of 3-bromo-2-chloro-6-sulfanylbenzonitrile?
3-bromo-2-chloro-6-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 3-bromo-2-chloro-6-sulfanylbenzonitrile is sourced from PubChem (CID 156859232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).