1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene

C15H15BrO3S — CID 134969171

IUPAC1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene
SMILESCOc1cc([S@@](=O)c2ccc(C)cc2)c(OC)cc1Br
InChIInChI=1S/C15H15BrO3S/c1-10-4-6-11(7-5-10)20(17)15-9-13(18-2)12(16)8-14(15)19-3/h4-9H,1-3H3/t20-/m0/s1
InChIKeyVBTIAIAAWXWLSM-FQEVSTJZSA-N
MW355.25 g/mol
LogP3.94
Rot. Bonds4

About 1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene

1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene (PubChem CID 134969171) has the molecular formula C15H15BrO3S and a molecular weight of 355.25 g/mol. Its IUPAC name is 1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene.

Molecular Properties

Compound Name1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene
PubChem CID134969171
Molecular FormulaC15H15BrO3S
Molecular Weight355.25 g/mol
Exact Mass353.99
IUPAC Name1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene
SMILESCOc1cc([S@@](=O)c2ccc(C)cc2)c(OC)cc1Br
InChIInChI=1S/C15H15BrO3S/c1-10-4-6-11(7-5-10)20(17)15-9-13(18-2)12(16)8-14(15)19-3/h4-9H,1-3H3/t20-/m0/s1
InChIKeyVBTIAIAAWXWLSM-FQEVSTJZSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene?
The IUPAC name of 1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene (CID 134969171) is 1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene.
What is the SMILES notation for 1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene?
The canonical SMILES for 1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene is COc1cc([S@@](=O)c2ccc(C)cc2)c(OC)cc1Br.
What is the InChIKey of 1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene?
The InChIKey is VBTIAIAAWXWLSM-FQEVSTJZSA-N. The full InChI is InChI=1S/C15H15BrO3S/c1-10-4-6-11(7-5-10)20(17)15-9-13(18-2)12(16)8-14(15)19-3/h4-9H,1-3H3/t20-/m0/s1.
What are the key properties of 1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene?
1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene has a molecular weight of 355.25 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene is sourced from PubChem (CID 134969171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).