1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol

C10H13BrOS — CID 22247689

IUPAC1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol
SMILESCc1ccc(SCC(C)O)c(Br)c1
InChIInChI=1S/C10H13BrOS/c1-7-3-4-10(9(11)5-7)13-6-8(2)12/h3-5,8,12H,6H2,1-2H3
InChIKeyGVFTZIIKGHTUIQ-UHFFFAOYSA-N
MW261.18 g/mol
LogP3.23
Rot. Bonds3

About 1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol

1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol (PubChem CID 22247689) has the molecular formula C10H13BrOS and a molecular weight of 261.18 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol
PubChem CID22247689
Molecular FormulaC10H13BrOS
Molecular Weight261.18 g/mol
Exact Mass259.99
IUPAC Name1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol
SMILESCc1ccc(SCC(C)O)c(Br)c1
InChIInChI=1S/C10H13BrOS/c1-7-3-4-10(9(11)5-7)13-6-8(2)12/h3-5,8,12H,6H2,1-2H3
InChIKeyGVFTZIIKGHTUIQ-UHFFFAOYSA-N
XLogP3.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 66103220
1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
CID 63814157
2-(2-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanol
CID 66144447
1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol
CID 90842092
1-[3-bromo-4-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63814435
zinc;2-bromo-4-methylphenol;oxygen(2-)
CID 174743291
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
1-(tert-butylamino)-3-(2,4-dimethylphenyl)sulfanylpropan-2-ol
CID 113317839
4-(2-bromo-4-methylphenyl)pentane-1,2-diol
CID 83924520
1-(2-bromo-5-methylphenyl)-3-methylbutan-1-ol
CID 83988258
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)propan-2-ol;hydrochloride
CID 171261686

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol (CID 22247689) is 1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol is Cc1ccc(SCC(C)O)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol?
The InChIKey is GVFTZIIKGHTUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS/c1-7-3-4-10(9(11)5-7)13-6-8(2)12/h3-5,8,12H,6H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol?
1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol has a molecular weight of 261.18 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 22247689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).