1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol

C12H17BrO2S — CID 63987420

IUPAC1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CSc1cccc(Br)c1
InChIInChI=1S/C12H17BrO2S/c1-9(2)15-7-11(14)8-16-12-5-3-4-10(13)6-12/h3-6,9,11,14H,7-8H2,1-2H3
InChIKeyKIBZCNSQMCIEQY-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.33
Rot. Bonds6

About 1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol

1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol (PubChem CID 63987420) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
PubChem CID63987420
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CSc1cccc(Br)c1
InChIInChI=1S/C12H17BrO2S/c1-9(2)15-7-11(14)8-16-12-5-3-4-10(13)6-12/h3-6,9,11,14H,7-8H2,1-2H3
InChIKeyKIBZCNSQMCIEQY-UHFFFAOYSA-N
XLogP3.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-hydroxyethyl)phenyl]sulfanyl-3-propan-2-yloxypropan-2-ol
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CID 79566382
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
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1-phenylsulfanyl-3-propan-2-yloxypropan-2-ol
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3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
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1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol
CID 66143354
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol
CID 66158616
1-(3-bromophenyl)sulfanylpent-4-en-2-ol
CID 66159404
1-(3-bromophenyl)sulfanyl-3-cyclopentylpropan-2-ol
CID 66145491
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81381416
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol (CID 63987420) is 1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CSc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol?
The InChIKey is KIBZCNSQMCIEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-9(2)15-7-11(14)8-16-12-5-3-4-10(13)6-12/h3-6,9,11,14H,7-8H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol?
1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol has a molecular weight of 305.24 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 63987420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).