1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene

C12H16BrClS — CID 170743938

IUPAC1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene
SMILESCc1c(Cl)cc(SCC(C)(C)C)cc1Br
InChIInChI=1S/C12H16BrClS/c1-8-10(13)5-9(6-11(8)14)15-7-12(2,3)4/h5-6H,7H2,1-4H3
InChIKeyFJSCCKDNAJMEEJ-UHFFFAOYSA-N
MW307.68 g/mol
LogP5.55
Rot. Bonds2

About 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene

1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene (PubChem CID 170743938) has the molecular formula C12H16BrClS and a molecular weight of 307.68 g/mol. Its IUPAC name is 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene
PubChem CID170743938
Molecular FormulaC12H16BrClS
Molecular Weight307.68 g/mol
Exact Mass305.98
IUPAC Name1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene
SMILESCc1c(Cl)cc(SCC(C)(C)C)cc1Br
InChIInChI=1S/C12H16BrClS/c1-8-10(13)5-9(6-11(8)14)15-7-12(2,3)4/h5-6H,7H2,1-4H3
InChIKeyFJSCCKDNAJMEEJ-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.68
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene
CID 91568070
1-Bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene
CID 170744008
1-Bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene
CID 63458314
5-Bromo-1-chloro-2-methyl-3-methylsulfanylbenzene
CID 91881172
4-Bromo-2-chloro-1-[(4-methylphenyl)sulfanylmethyl]benzene
CID 116078006
2-Bromo-1-(chloromethyl)-4-(ethylsulfanyl)benzene
CID 125425141
(3-Bromo-5-chloro-2-methylphenyl)(methyl)sulfane
CID 164894336

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene?
The IUPAC name of 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene (CID 170743938) is 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene?
The canonical SMILES for 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene is Cc1c(Cl)cc(SCC(C)(C)C)cc1Br.
What is the InChIKey of 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene?
The InChIKey is FJSCCKDNAJMEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClS/c1-8-10(13)5-9(6-11(8)14)15-7-12(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene?
1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene has a molecular weight of 307.68 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene is sourced from PubChem (CID 170743938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).