1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol

C13H18BrClOS — CID 113471219

IUPAC1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol
SMILESCCC(C)SCC(O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClOS/c1-3-9(2)17-8-12(16)6-10-4-5-11(14)7-13(10)15/h4-5,7,9,12,16H,3,6,8H2,1-2H3
InChIKeyBRJTXLCYHNBCJI-UHFFFAOYSA-N
MW337.71 g/mol
LogP4.54
Rot. Bonds6

About 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol

1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol (PubChem CID 113471219) has the molecular formula C13H18BrClOS and a molecular weight of 337.71 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol
PubChem CID113471219
Molecular FormulaC13H18BrClOS
Molecular Weight337.71 g/mol
Exact Mass336.00
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol
SMILESCCC(C)SCC(O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClOS/c1-3-9(2)17-8-12(16)6-10-4-5-11(14)7-13(10)15/h4-5,7,9,12,16H,3,6,8H2,1-2H3
InChIKeyBRJTXLCYHNBCJI-UHFFFAOYSA-N
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.71
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine
CID 113471272
1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol
CID 65325108
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol
CID 114200534
1-butan-2-ylsulfanyl-3-(2,5-difluorophenyl)propan-2-ol
CID 65136744
1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol
CID 114270641
(2S)-1-(4-bromo-2-fluorophenyl)butan-2-ol
CID 94505320
1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 114854652
1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 65135215
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 106867406
1-(4-bromophenyl)-3-(2-chloro-4-methylphenyl)propan-2-ol
CID 106867244
1-(4-bromo-2-chlorophenyl)-3-(4-chlorophenoxy)propan-2-ol
CID 105126618

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol (CID 113471219) is 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol is CCC(C)SCC(O)Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol?
The InChIKey is BRJTXLCYHNBCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClOS/c1-3-9(2)17-8-12(16)6-10-4-5-11(14)7-13(10)15/h4-5,7,9,12,16H,3,6,8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol?
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol has a molecular weight of 337.71 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 113471219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).