1-(2-bromophenyl)sulfanylheptan-2-ol

C13H19BrOS — CID 66144629

IUPAC1-(2-bromophenyl)sulfanylheptan-2-ol
SMILESCCCCCC(O)CSc1ccccc1Br
InChIInChI=1S/C13H19BrOS/c1-2-3-4-7-11(15)10-16-13-9-6-5-8-12(13)14/h5-6,8-9,11,15H,2-4,7,10H2,1H3
InChIKeyZUQSHLPWYKVPAI-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.48
Rot. Bonds7

About 1-(2-bromophenyl)sulfanylheptan-2-ol

1-(2-bromophenyl)sulfanylheptan-2-ol (PubChem CID 66144629) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanylheptan-2-ol.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanylheptan-2-ol
PubChem CID66144629
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-(2-bromophenyl)sulfanylheptan-2-ol
SMILESCCCCCC(O)CSc1ccccc1Br
InChIInChI=1S/C13H19BrOS/c1-2-3-4-7-11(15)10-16-13-9-6-5-8-12(13)14/h5-6,8-9,11,15H,2-4,7,10H2,1H3
InChIKeyZUQSHLPWYKVPAI-UHFFFAOYSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.48
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-(2-bromophenyl)sulfanylpentan-2-ol
CID 66144436
1-phenylsulfanylundecan-2-ol
CID 65142065
1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol
CID 114473926
1-bromo-2-pentylsulfanylbenzene
CID 91658468
1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol
CID 66145610
1-(4-bromophenyl)sulfanylundecan-2-ol
CID 66054287
(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
CID 102244246
1-(2-bromophenyl)sulfanylpent-4-en-2-ol
CID 66145032
1-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
CID 11232092
1-(2-bromophenyl)sulfanylundecan-2-one
CID 66143454
1-(3-methylphenyl)sulfanylundecan-2-ol
CID 66086586

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanylheptan-2-ol?
The IUPAC name of 1-(2-bromophenyl)sulfanylheptan-2-ol (CID 66144629) is 1-(2-bromophenyl)sulfanylheptan-2-ol.
What is the SMILES notation for 1-(2-bromophenyl)sulfanylheptan-2-ol?
The canonical SMILES for 1-(2-bromophenyl)sulfanylheptan-2-ol is CCCCCC(O)CSc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfanylheptan-2-ol?
The InChIKey is ZUQSHLPWYKVPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-2-3-4-7-11(15)10-16-13-9-6-5-8-12(13)14/h5-6,8-9,11,15H,2-4,7,10H2,1H3.
What are the key properties of 1-(2-bromophenyl)sulfanylheptan-2-ol?
1-(2-bromophenyl)sulfanylheptan-2-ol has a molecular weight of 303.26 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanylheptan-2-ol is sourced from PubChem (CID 66144629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).