1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene

C13H10BrClS — CID 60625566

IUPAC1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene
SMILESClc1ccc(SCc2cccc(Br)c2)cc1
InChIInChI=1S/C13H10BrClS/c14-11-3-1-2-10(8-11)9-16-13-6-4-12(15)5-7-13/h1-8H,9H2
InChIKeyMTDBNIFSPFLLFM-UHFFFAOYSA-N
MW313.65 g/mol
LogP5.39
Rot. Bonds3

About 1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene

1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene (PubChem CID 60625566) has the molecular formula C13H10BrClS and a molecular weight of 313.65 g/mol. Its IUPAC name is 1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene
PubChem CID60625566
Molecular FormulaC13H10BrClS
Molecular Weight313.65 g/mol
Exact Mass311.94
IUPAC Name1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene
SMILESClc1ccc(SCc2cccc(Br)c2)cc1
InChIInChI=1S/C13H10BrClS/c14-11-3-1-2-10(8-11)9-16-13-6-4-12(15)5-7-13/h1-8H,9H2
InChIKeyMTDBNIFSPFLLFM-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.65
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-4-chloroaniline
CID 79527806
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1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
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5-[(3-bromophenyl)methylsulfanyl]-1-(4-chlorophenyl)tetrazole
CID 7856912
[4-[(3-chlorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384743
1-chloro-3-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91655656
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline
CID 43304978
1-bromo-3-[(4-chlorophenyl)methoxymethyl]benzene
CID 65125960
2-(3-bromophenyl)-1-(4-chlorophenyl)ethanamine
CID 60820505
(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
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1-bromo-3-[(4-chlorophenoxy)methyl]benzene
CID 60643956

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene (CID 60625566) is 1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene is Clc1ccc(SCc2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene?
The InChIKey is MTDBNIFSPFLLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClS/c14-11-3-1-2-10(8-11)9-16-13-6-4-12(15)5-7-13/h1-8H,9H2.
What are the key properties of 1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene?
1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene has a molecular weight of 313.65 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 60625566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).