1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol

C15H25NOS — CID 64813625

IUPAC1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol
SMILESCc1ccc(C)c(SCCCCC(C)(O)CN)c1
InChIInChI=1S/C15H25NOS/c1-12-6-7-13(2)14(10-12)18-9-5-4-8-15(3,17)11-16/h6-7,10,17H,4-5,8-9,11,16H2,1-3H3
InChIKeyXSYAVPHWVRAKQG-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.28
Rot. Bonds7

About 1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol

1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol (PubChem CID 64813625) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol.

Molecular Properties

Compound Name1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol
PubChem CID64813625
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol
SMILESCc1ccc(C)c(SCCCCC(C)(O)CN)c1
InChIInChI=1S/C15H25NOS/c1-12-6-7-13(2)14(10-12)18-9-5-4-8-15(3,17)11-16/h6-7,10,17H,4-5,8-9,11,16H2,1-3H3
InChIKeyXSYAVPHWVRAKQG-UHFFFAOYSA-N
XLogP3.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.28
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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Related Compounds

5-(2,5-dimethylphenyl)sulfanyl-2,2-dimethylpentan-1-amine
CID 65255604
1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol
CID 107784729
5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63464597
6-(2,4-dimethylphenyl)sulfanyl-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106712686
4-(2,5-dimethylphenyl)sulfanylbutan-2-amine
CID 64650590
2-[2-(2,5-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684706
1-amino-5-(4-chlorophenyl)sulfanyl-2-methylpentan-2-ol
CID 64813219
4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054
6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
CID 64806590
1-[3-(2,5-dimethylphenyl)sulfanylpropyl]piperazine
CID 117034526
1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol
CID 64814027
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907

Frequently Asked Questions

What is the IUPAC name of 1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol?
The IUPAC name of 1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol (CID 64813625) is 1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol.
What is the SMILES notation for 1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol?
The canonical SMILES for 1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol is Cc1ccc(C)c(SCCCCC(C)(O)CN)c1.
What is the InChIKey of 1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol?
The InChIKey is XSYAVPHWVRAKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-12-6-7-13(2)14(10-12)18-9-5-4-8-15(3,17)11-16/h6-7,10,17H,4-5,8-9,11,16H2,1-3H3.
What are the key properties of 1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol?
1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol has a molecular weight of 267.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol is sourced from PubChem (CID 64813625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).