1-bromo-4-[(S)-butylsulfinyl]benzene

C10H13BrOS — CID 124588146

IUPAC1-bromo-4-[(S)-butylsulfinyl]benzene
SMILESCCCC[S@](=O)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrOS/c1-2-3-8-13(12)10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyAUPVQMPMAGCXGK-ZDUSSCGKSA-N
MW261.18 g/mol
LogP3.36
Rot. Bonds4

About 1-bromo-4-[(S)-butylsulfinyl]benzene

1-bromo-4-[(S)-butylsulfinyl]benzene (PubChem CID 124588146) has the molecular formula C10H13BrOS and a molecular weight of 261.18 g/mol. Its IUPAC name is 1-bromo-4-[(S)-butylsulfinyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(S)-butylsulfinyl]benzene
PubChem CID124588146
Molecular FormulaC10H13BrOS
Molecular Weight261.18 g/mol
Exact Mass259.99
IUPAC Name1-bromo-4-[(S)-butylsulfinyl]benzene
SMILESCCCC[S@](=O)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrOS/c1-2-3-8-13(12)10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyAUPVQMPMAGCXGK-ZDUSSCGKSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(S)-butylsulfinyl]benzene?
The IUPAC name of 1-bromo-4-[(S)-butylsulfinyl]benzene (CID 124588146) is 1-bromo-4-[(S)-butylsulfinyl]benzene.
What is the SMILES notation for 1-bromo-4-[(S)-butylsulfinyl]benzene?
The canonical SMILES for 1-bromo-4-[(S)-butylsulfinyl]benzene is CCCC[S@](=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(S)-butylsulfinyl]benzene?
The InChIKey is AUPVQMPMAGCXGK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C10H13BrOS/c1-2-3-8-13(12)10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3/t13-/m0/s1.
What are the key properties of 1-bromo-4-[(S)-butylsulfinyl]benzene?
1-bromo-4-[(S)-butylsulfinyl]benzene has a molecular weight of 261.18 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(S)-butylsulfinyl]benzene is sourced from PubChem (CID 124588146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).