1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol

C18H21BrOS — CID 66143354

IUPAC1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol
SMILESCC(C)c1ccc(CC(O)CSc2cccc(Br)c2)cc1
InChIInChI=1S/C18H21BrOS/c1-13(2)15-8-6-14(7-9-15)10-17(20)12-21-18-5-3-4-16(19)11-18/h3-9,11,13,17,20H,10,12H2,1-2H3
InChIKeyRRBFBNKREMHAIY-UHFFFAOYSA-N
MW365.34 g/mol
LogP5.27
Rot. Bonds6

About 1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol

1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol (PubChem CID 66143354) has the molecular formula C18H21BrOS and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol
PubChem CID66143354
Molecular FormulaC18H21BrOS
Molecular Weight365.34 g/mol
Exact Mass364.05
IUPAC Name1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol
SMILESCC(C)c1ccc(CC(O)CSc2cccc(Br)c2)cc1
InChIInChI=1S/C18H21BrOS/c1-13(2)15-8-6-14(7-9-15)10-17(20)12-21-18-5-3-4-16(19)11-18/h3-9,11,13,17,20H,10,12H2,1-2H3
InChIKeyRRBFBNKREMHAIY-UHFFFAOYSA-N
XLogP5.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)sulfanyl-3-(4-chloro-3-fluorophenyl)propan-2-ol
CID 107884277
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
CID 66159990
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 63987420
1-(3-bromophenyl)sulfanyl-3-(5-chloro-2-fluorophenyl)propan-2-ol
CID 103048267
1-(3-bromophenyl)sulfanyl-3-(4-chloro-2-fluorophenyl)propan-2-ol
CID 114854776
1-(3-bromophenyl)sulfanyl-3-(2-chloro-3-fluorophenyl)propan-2-ol
CID 115983592
1-(2-bromo-5-fluorophenyl)-3-(3-bromophenyl)sulfanylpropan-2-ol
CID 66161561
1-(3-bromophenyl)sulfanylpent-4-en-2-ol
CID 66159404
1-(3-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol
CID 112642587
2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol
CID 66158616

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol (CID 66143354) is 1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol is CC(C)c1ccc(CC(O)CSc2cccc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol?
The InChIKey is RRBFBNKREMHAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrOS/c1-13(2)15-8-6-14(7-9-15)10-17(20)12-21-18-5-3-4-16(19)11-18/h3-9,11,13,17,20H,10,12H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol?
1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol has a molecular weight of 365.34 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol is sourced from PubChem (CID 66143354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).