1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol

C14H21BrO2S — CID 65325108

IUPAC1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol
SMILESCCC(C)SCC(O)Cc1cc(OC)ccc1Br
InChIInChI=1S/C14H21BrO2S/c1-4-10(2)18-9-12(16)7-11-8-13(17-3)5-6-14(11)15/h5-6,8,10,12,16H,4,7,9H2,1-3H3
InChIKeyNKWDWVYEKIBFNB-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.89
Rot. Bonds7

About 1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol

1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol (PubChem CID 65325108) has the molecular formula C14H21BrO2S and a molecular weight of 333.29 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol
PubChem CID65325108
Molecular FormulaC14H21BrO2S
Molecular Weight333.29 g/mol
Exact Mass332.04
IUPAC Name1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol
SMILESCCC(C)SCC(O)Cc1cc(OC)ccc1Br
InChIInChI=1S/C14H21BrO2S/c1-4-10(2)18-9-12(16)7-11-8-13(17-3)5-6-14(11)15/h5-6,8,10,12,16H,4,7,9H2,1-3H3
InChIKeyNKWDWVYEKIBFNB-UHFFFAOYSA-N
XLogP3.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-ol
CID 66142881
1-(2-bromo-5-methoxyphenyl)-4-methoxypentan-2-ol
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1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
1-(2-bromo-5-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070196
1-(2-bromo-5-methoxyphenyl)-3-ethyl-3-methoxypentan-2-ol
CID 116752716
1-(2-bromo-5-methoxyphenyl)-3-phenylpropan-2-ol
CID 65327415
1-(2-bromo-5-methoxyphenyl)-3-(2-methylphenyl)propan-2-ol
CID 65325394
1-(2-bromo-5-methoxyphenyl)-5-methoxypentan-2-ol
CID 65325734
1-(2-bromo-5-methoxyphenyl)-3-methylhexan-2-ol
CID 65327514
1-(2-bromo-5-methoxyphenyl)-3-(3,5-difluorophenyl)propan-2-ol
CID 65325344
2-(2-bromo-5-methoxyphenyl)-1-(4-ethoxyphenyl)ethanamine
CID 115862312
3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one
CID 65323268

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol (CID 65325108) is 1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol is CCC(C)SCC(O)Cc1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol?
The InChIKey is NKWDWVYEKIBFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2S/c1-4-10(2)18-9-12(16)7-11-8-13(17-3)5-6-14(11)15/h5-6,8,10,12,16H,4,7,9H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol?
1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol has a molecular weight of 333.29 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-3-butan-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 65325108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).