1-(4-bromophenyl)sulfanylundecan-2-ol

C17H27BrOS — CID 66054287

IUPAC1-(4-bromophenyl)sulfanylundecan-2-ol
SMILESCCCCCCCCCC(O)CSc1ccc(Br)cc1
InChIInChI=1S/C17H27BrOS/c1-2-3-4-5-6-7-8-9-16(19)14-20-17-12-10-15(18)11-13-17/h10-13,16,19H,2-9,14H2,1H3
InChIKeyDKQYQMBPARBREE-UHFFFAOYSA-N
MW359.37 g/mol
LogP6.04
Rot. Bonds11

About 1-(4-bromophenyl)sulfanylundecan-2-ol

1-(4-bromophenyl)sulfanylundecan-2-ol (PubChem CID 66054287) has the molecular formula C17H27BrOS and a molecular weight of 359.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanylundecan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanylundecan-2-ol
PubChem CID66054287
Molecular FormulaC17H27BrOS
Molecular Weight359.37 g/mol
Exact Mass358.10
IUPAC Name1-(4-bromophenyl)sulfanylundecan-2-ol
SMILESCCCCCCCCCC(O)CSc1ccc(Br)cc1
InChIInChI=1S/C17H27BrOS/c1-2-3-4-5-6-7-8-9-16(19)14-20-17-12-10-15(18)11-13-17/h10-13,16,19H,2-9,14H2,1H3
InChIKeyDKQYQMBPARBREE-UHFFFAOYSA-N
XLogP6.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.37
LogP ≤ 56.04
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

(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
CID 11232092
(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
CID 102244246
1-phenylsulfanylundecan-2-ol
CID 65142065
1-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
(1S)-1-(4-bromophenyl)octan-1-ol
CID 124554353
1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine
CID 66054321
1-(2-bromophenyl)sulfanylheptan-2-ol
CID 66144629
1-(3-methylphenyl)sulfanylundecan-2-ol
CID 66086586
(1R)-1-(4-bromophenyl)hexan-1-ol
CID 57438971
1-(4-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol
CID 66057266
1-(4-bromophenyl)sulfanyl-N-ethylhexan-2-amine
CID 66054722
1-(4-bromophenyl)sulfanyl-5-(oxolan-2-yl)pentan-2-ol
CID 66055685

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanylundecan-2-ol?
The IUPAC name of 1-(4-bromophenyl)sulfanylundecan-2-ol (CID 66054287) is 1-(4-bromophenyl)sulfanylundecan-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)sulfanylundecan-2-ol?
The canonical SMILES for 1-(4-bromophenyl)sulfanylundecan-2-ol is CCCCCCCCCC(O)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanylundecan-2-ol?
The InChIKey is DKQYQMBPARBREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrOS/c1-2-3-4-5-6-7-8-9-16(19)14-20-17-12-10-15(18)11-13-17/h10-13,16,19H,2-9,14H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfanylundecan-2-ol?
1-(4-bromophenyl)sulfanylundecan-2-ol has a molecular weight of 359.37 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanylundecan-2-ol is sourced from PubChem (CID 66054287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).