1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol

C13H19BrOS — CID 57278692

IUPAC1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol
SMILESCC(C)CCC(O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrOS/c1-10(2)3-6-12(15)9-16-13-7-4-11(14)5-8-13/h4-5,7-8,10,12,15H,3,6,9H2,1-2H3
InChIKeyXTLMINKEHLAEIA-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.34
Rot. Bonds6

About 1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol

1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol (PubChem CID 57278692) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol
PubChem CID57278692
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol
SMILESCC(C)CCC(O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrOS/c1-10(2)3-6-12(15)9-16-13-7-4-11(14)5-8-13/h4-5,7-8,10,12,15H,3,6,9H2,1-2H3
InChIKeyXTLMINKEHLAEIA-UHFFFAOYSA-N
XLogP4.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol (CID 57278692) is 1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol is CC(C)CCC(O)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol?
The InChIKey is XTLMINKEHLAEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-10(2)3-6-12(15)9-16-13-7-4-11(14)5-8-13/h4-5,7-8,10,12,15H,3,6,9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol?
1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol has a molecular weight of 303.26 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-5-methylhexan-2-ol is sourced from PubChem (CID 57278692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).