3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile

C13H7BrClNS — CID 102818471

IUPAC3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile
SMILESN#Cc1cc(Br)cc(Sc2cccc(Cl)c2)c1
InChIInChI=1S/C13H7BrClNS/c14-10-4-9(8-16)5-13(6-10)17-12-3-1-2-11(15)7-12/h1-7H
InChIKeyPOKVTDJRVWZYIY-UHFFFAOYSA-N
MW324.63 g/mol
LogP5.13
Rot. Bonds2

About 3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile

3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile (PubChem CID 102818471) has the molecular formula C13H7BrClNS and a molecular weight of 324.63 g/mol. Its IUPAC name is 3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile
PubChem CID102818471
Molecular FormulaC13H7BrClNS
Molecular Weight324.63 g/mol
Exact Mass322.92
IUPAC Name3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile
SMILESN#Cc1cc(Br)cc(Sc2cccc(Cl)c2)c1
InChIInChI=1S/C13H7BrClNS/c14-10-4-9(8-16)5-13(6-10)17-12-3-1-2-11(15)7-12/h1-7H
InChIKeyPOKVTDJRVWZYIY-UHFFFAOYSA-N
XLogP5.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.63
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)sulfanyl-3,5-dichlorobenzene
CID 163695952
N-[4-(3-bromo-5-cyanophenyl)sulfanylphenyl]acetamide
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2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile
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5-bromo-2-(3-chlorophenyl)sulfanylpyrimidine
CID 63868684
4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
CID 62646634
4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile
CID 71697683
3-chloro-5-(5-chloro-2-hydroxyphenyl)sulfanylbenzonitrile
CID 69077494
3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile
CID 102818445
3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 102818528
3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile
CID 102816302
5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile
CID 62648115
2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
CID 107930974

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile?
The IUPAC name of 3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile (CID 102818471) is 3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile is N#Cc1cc(Br)cc(Sc2cccc(Cl)c2)c1.
What is the InChIKey of 3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile?
The InChIKey is POKVTDJRVWZYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNS/c14-10-4-9(8-16)5-13(6-10)17-12-3-1-2-11(15)7-12/h1-7H.
What are the key properties of 3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile?
3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile has a molecular weight of 324.63 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 102818471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).