6-(4-bromophenyl)-1-sulfanylhexan-1-ol

C12H17BrOS — CID 168916961

IUPAC6-(4-bromophenyl)-1-sulfanylhexan-1-ol
SMILESOC(S)CCCCCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrOS/c13-11-8-6-10(7-9-11)4-2-1-3-5-12(14)15/h6-9,12,14-15H,1-5H2
InChIKeyDFXFSIAYHZBYRI-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.80
Rot. Bonds6

About 6-(4-bromophenyl)-1-sulfanylhexan-1-ol

6-(4-bromophenyl)-1-sulfanylhexan-1-ol (PubChem CID 168916961) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 6-(4-bromophenyl)-1-sulfanylhexan-1-ol.

Molecular Properties

Compound Name6-(4-bromophenyl)-1-sulfanylhexan-1-ol
PubChem CID168916961
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name6-(4-bromophenyl)-1-sulfanylhexan-1-ol
SMILESOC(S)CCCCCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrOS/c13-11-8-6-10(7-9-11)4-2-1-3-5-12(14)15/h6-9,12,14-15H,1-5H2
InChIKeyDFXFSIAYHZBYRI-UHFFFAOYSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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1-bromo-4-[(2R)-2-methyl-6-phenylhexyl]benzene;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-1-sulfanylhexan-1-ol?
The IUPAC name of 6-(4-bromophenyl)-1-sulfanylhexan-1-ol (CID 168916961) is 6-(4-bromophenyl)-1-sulfanylhexan-1-ol.
What is the SMILES notation for 6-(4-bromophenyl)-1-sulfanylhexan-1-ol?
The canonical SMILES for 6-(4-bromophenyl)-1-sulfanylhexan-1-ol is OC(S)CCCCCc1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenyl)-1-sulfanylhexan-1-ol?
The InChIKey is DFXFSIAYHZBYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c13-11-8-6-10(7-9-11)4-2-1-3-5-12(14)15/h6-9,12,14-15H,1-5H2.
What are the key properties of 6-(4-bromophenyl)-1-sulfanylhexan-1-ol?
6-(4-bromophenyl)-1-sulfanylhexan-1-ol has a molecular weight of 289.24 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-1-sulfanylhexan-1-ol is sourced from PubChem (CID 168916961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).