2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol

C13H20BrNOS — CID 64818594

IUPAC2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol
SMILESCC(N)(CO)CCCCSc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNOS/c1-13(15,10-16)8-2-3-9-17-12-6-4-11(14)5-7-12/h4-7,16H,2-3,8-10,15H2,1H3
InChIKeyCLXUWJUHPMFPJX-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.42
Rot. Bonds7

About 2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol

2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol (PubChem CID 64818594) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol.

Molecular Properties

Compound Name2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol
PubChem CID64818594
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol
SMILESCC(N)(CO)CCCCSc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNOS/c1-13(15,10-16)8-2-3-9-17-12-6-4-11(14)5-7-12/h4-7,16H,2-3,8-10,15H2,1H3
InChIKeyCLXUWJUHPMFPJX-UHFFFAOYSA-N
XLogP3.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol?
The IUPAC name of 2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol (CID 64818594) is 2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol.
What is the SMILES notation for 2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol?
The canonical SMILES for 2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol is CC(N)(CO)CCCCSc1ccc(Br)cc1.
What is the InChIKey of 2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol?
The InChIKey is CLXUWJUHPMFPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-13(15,10-16)8-2-3-9-17-12-6-4-11(14)5-7-12/h4-7,16H,2-3,8-10,15H2,1H3.
What are the key properties of 2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol?
2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol has a molecular weight of 318.28 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol is sourced from PubChem (CID 64818594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).