1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol

C12H17BrOS — CID 103089773

IUPAC1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol
SMILESCSCCCC(O)Cc1cccc(Br)c1
InChIInChI=1S/C12H17BrOS/c1-15-7-3-6-12(14)9-10-4-2-5-11(13)8-10/h2,4-5,8,12,14H,3,6-7,9H2,1H3
InChIKeyJIQWXXUVDHHZST-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.50
Rot. Bonds6

About 1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol

1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol (PubChem CID 103089773) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol
PubChem CID103089773
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol
SMILESCSCCCC(O)Cc1cccc(Br)c1
InChIInChI=1S/C12H17BrOS/c1-15-7-3-6-12(14)9-10-4-2-5-11(13)8-10/h2,4-5,8,12,14H,3,6-7,9H2,1H3
InChIKeyJIQWXXUVDHHZST-UHFFFAOYSA-N
XLogP3.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)octan-2-ol
CID 63411241
1-(3,4-dichlorophenyl)-5-methylsulfanylpentan-2-ol
CID 103089799
5-methylsulfanyl-1-pyridin-3-ylpentan-2-ol
CID 103089755
1-(3-bromophenyl)-4-ethoxybutan-2-ol
CID 62607821
1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol
CID 63900166
1-(3-bromophenyl)-4,4-dimethylpentan-2-ol
CID 63015862
1-(2,6-dichlorophenyl)-5-methylsulfanylpentan-2-ol
CID 103089720
1-(3-bromophenyl)-4-ethylhexan-2-ol
CID 82919634
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
1-(3-bromophenyl)-4-methylidenehexan-2-ol
CID 66045073
1-(3-bromophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-ol
CID 65447392
1-(3-bromo-4-fluorophenyl)-4-methylsulfanylbutan-2-ol
CID 63901398

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol?
The IUPAC name of 1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol (CID 103089773) is 1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol.
What is the SMILES notation for 1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol?
The canonical SMILES for 1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol is CSCCCC(O)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol?
The InChIKey is JIQWXXUVDHHZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-15-7-3-6-12(14)9-10-4-2-5-11(13)8-10/h2,4-5,8,12,14H,3,6-7,9H2,1H3.
What are the key properties of 1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol?
1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol has a molecular weight of 289.24 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol is sourced from PubChem (CID 103089773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).