1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene

C8H8BrClOS — CID 131308860

IUPAC1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene
SMILESCOc1c(Cl)ccc(Br)c1SC
InChIInChI=1S/C8H8BrClOS/c1-11-7-6(10)4-3-5(9)8(7)12-2/h3-4H,1-2H3
InChIKeyDAVVZEVDTTYKPA-UHFFFAOYSA-N
MW267.57 g/mol
LogP3.83
Rot. Bonds2

About 1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene

1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene (PubChem CID 131308860) has the molecular formula C8H8BrClOS and a molecular weight of 267.57 g/mol. Its IUPAC name is 1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene
PubChem CID131308860
Molecular FormulaC8H8BrClOS
Molecular Weight267.57 g/mol
Exact Mass265.92
IUPAC Name1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene
SMILESCOc1c(Cl)ccc(Br)c1SC
InChIInChI=1S/C8H8BrClOS/c1-11-7-6(10)4-3-5(9)8(7)12-2/h3-4H,1-2H3
InChIKeyDAVVZEVDTTYKPA-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene
CID 15692127
1,4-dichloro-2,3-bis(methylsulfanyl)benzene
CID 129229080
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
1,4-dichloro-2,5-dimethoxy-3-methylsulfanylbenzene
CID 86189494
1-chloro-4-(4-chloro-2-fluoro-3-methoxyphenyl)-3-fluoro-2-methoxybenzene
CID 122700549
1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene
CID 156845603
1-chloro-2-methoxy-3-methylsulfanylbenzene
CID 91880715
1-chloro-2-fluoro-3-methoxy-4-methylsulfanylbenzene
CID 164893202
1-bromo-3-chloro-2,4-dimethoxybenzene
CID 53217015
1-bromo-2-methoxy-3-methylsulfanylbenzene
CID 91880733
4-bromo-3-chloro-2-methylsulfanylphenol
CID 131361264
4-chloro-3-methoxybenzene-1,2-diol
CID 21449636

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene?
The IUPAC name of 1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene (CID 131308860) is 1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene is COc1c(Cl)ccc(Br)c1SC.
What is the InChIKey of 1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene?
The InChIKey is DAVVZEVDTTYKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClOS/c1-11-7-6(10)4-3-5(9)8(7)12-2/h3-4H,1-2H3.
What are the key properties of 1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene?
1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene has a molecular weight of 267.57 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene is sourced from PubChem (CID 131308860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).