2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol

C15H33NOS — CID 107764918

IUPAC2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
SMILESCC(C)CCSCCCCC(C)(CO)NC(C)C
InChIInChI=1S/C15H33NOS/c1-13(2)8-11-18-10-7-6-9-15(5,12-17)16-14(3)4/h13-14,16-17H,6-12H2,1-5H3
InChIKeyPBCGQMGDOFALHH-UHFFFAOYSA-N
MW275.50 g/mol
LogP3.68
Rot. Bonds11

About 2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol

2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol (PubChem CID 107764918) has the molecular formula C15H33NOS and a molecular weight of 275.50 g/mol. Its IUPAC name is 2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol.

Molecular Properties

Compound Name2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
PubChem CID107764918
Molecular FormulaC15H33NOS
Molecular Weight275.50 g/mol
Exact Mass275.23
IUPAC Name2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
SMILESCC(C)CCSCCCCC(C)(CO)NC(C)C
InChIInChI=1S/C15H33NOS/c1-13(2)8-11-18-10-7-6-9-15(5,12-17)16-14(3)4/h13-14,16-17H,6-12H2,1-5H3
InChIKeyPBCGQMGDOFALHH-UHFFFAOYSA-N
XLogP3.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.50
LogP ≤ 53.68
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

6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807379
5-(2-methoxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64820822
2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 106497589
5-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64806135
6-(4-fluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807219
2-methyl-4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butan-1-ol
CID 64826225
6-(3-methoxypropoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64810830
N-tert-butyl-4-(3-methylbutylsulfanyl)butan-1-amine
CID 107757723
6-cycloheptyloxy-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64808927
methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate
CID 66128963
2-methyl-6-(2-methylpentoxy)-2-(propan-2-ylamino)hexan-1-ol
CID 103286053
2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
CID 64805318

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol?
The IUPAC name of 2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol (CID 107764918) is 2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol.
What is the SMILES notation for 2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol?
The canonical SMILES for 2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol is CC(C)CCSCCCCC(C)(CO)NC(C)C.
What is the InChIKey of 2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol?
The InChIKey is PBCGQMGDOFALHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NOS/c1-13(2)8-11-18-10-7-6-9-15(5,12-17)16-14(3)4/h13-14,16-17H,6-12H2,1-5H3.
What are the key properties of 2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol?
2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol has a molecular weight of 275.50 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol is sourced from PubChem (CID 107764918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).