1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol

C11H15BrO2S — CID 171875156

IUPAC1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C(O)C(O)CCS)ccc1Br
InChIInChI=1S/C11H15BrO2S/c1-7-6-8(2-3-9(7)12)11(14)10(13)4-5-15/h2-3,6,10-11,13-15H,4-5H2,1H3
InChIKeyXZOVOOTZYIVBNA-UHFFFAOYSA-N
MW291.21 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol

1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171875156) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171875156
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Name1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C(O)C(O)CCS)ccc1Br
InChIInChI=1S/C11H15BrO2S/c1-7-6-8(2-3-9(7)12)11(14)10(13)4-5-15/h2-3,6,10-11,13-15H,4-5H2,1H3
InChIKeyXZOVOOTZYIVBNA-UHFFFAOYSA-N
XLogP2.47
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142
1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873924
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
2-amino-1-(4-bromo-3-methylphenyl)-4-methylpentan-1-ol
CID 66480993
(1R)-1-(4-bromo-3-methylphenyl)-5-methylhexan-1-ol
CID 124567296
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol (CID 171875156) is 1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol is Cc1cc(C(O)C(O)CCS)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is XZOVOOTZYIVBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S/c1-7-6-8(2-3-9(7)12)11(14)10(13)4-5-15/h2-3,6,10-11,13-15H,4-5H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol?
1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 291.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171875156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).