1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol

C18H21BrOS — CID 66056671

IUPAC1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
SMILESCc1cc(C)c(CC(O)CSc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C18H21BrOS/c1-12-8-13(2)18(14(3)9-12)10-16(20)11-21-17-6-4-15(19)5-7-17/h4-9,16,20H,10-11H2,1-3H3
InChIKeyABQGMHPIPYPDLA-UHFFFAOYSA-N
MW365.34 g/mol
LogP5.07
Rot. Bonds5

About 1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol

1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol (PubChem CID 66056671) has the molecular formula C18H21BrOS and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
PubChem CID66056671
Molecular FormulaC18H21BrOS
Molecular Weight365.34 g/mol
Exact Mass364.05
IUPAC Name1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
SMILESCc1cc(C)c(CC(O)CSc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C18H21BrOS/c1-12-8-13(2)18(14(3)9-12)10-16(20)11-21-17-6-4-15(19)5-7-17/h4-9,16,20H,10-11H2,1-3H3
InChIKeyABQGMHPIPYPDLA-UHFFFAOYSA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
CID 66159990
1-(4-bromophenyl)sulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol
CID 105373485
2-(4-bromophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)ethanol
CID 106881082
1-(3,5-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66064590
1-(4-bromophenyl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 55188112
1-(4-bromophenyl)sulfanylundecan-2-ol
CID 66054287
1-(4-bromophenyl)sulfanyl-3-(5-ethylthiophen-2-yl)propan-2-ol
CID 66054897
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 106867406
1-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)propan-2-ol
CID 66143568
1-(4-bromophenyl)sulfanyl-3-(3-chlorophenyl)propan-2-ol
CID 66056866
1-(3,5-dibromophenyl)-2-(2,4,6-trimethylphenyl)ethanol
CID 107978212
1-(4-bromophenyl)sulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-ol
CID 103039620

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol (CID 66056671) is 1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol is Cc1cc(C)c(CC(O)CSc2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol?
The InChIKey is ABQGMHPIPYPDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrOS/c1-12-8-13(2)18(14(3)9-12)10-16(20)11-21-17-6-4-15(19)5-7-17/h4-9,16,20H,10-11H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol?
1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol has a molecular weight of 365.34 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol is sourced from PubChem (CID 66056671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).