1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene

C10H13BrOS2 — CID 21430188

IUPAC1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene
SMILESCSC(Cc1ccc(Br)cc1)S(C)=O
InChIInChI=1S/C10H13BrOS2/c1-13-10(14(2)12)7-8-3-5-9(11)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyXBXCSFILJIPDNU-UHFFFAOYSA-N
MW293.25 g/mol
LogP3.06
Rot. Bonds4

About 1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene

1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene (PubChem CID 21430188) has the molecular formula C10H13BrOS2 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene
PubChem CID21430188
Molecular FormulaC10H13BrOS2
Molecular Weight293.25 g/mol
Exact Mass291.96
IUPAC Name1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene
SMILESCSC(Cc1ccc(Br)cc1)S(C)=O
InChIInChI=1S/C10H13BrOS2/c1-13-10(14(2)12)7-8-3-5-9(11)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyXBXCSFILJIPDNU-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene?
The IUPAC name of 1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene (CID 21430188) is 1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene?
The canonical SMILES for 1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene is CSC(Cc1ccc(Br)cc1)S(C)=O.
What is the InChIKey of 1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene?
The InChIKey is XBXCSFILJIPDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS2/c1-13-10(14(2)12)7-8-3-5-9(11)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene?
1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene has a molecular weight of 293.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-methylsulfanyl-2-methylsulfinylethyl)benzene is sourced from PubChem (CID 21430188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).