2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol

C15H31NO2S — CID 106497589

IUPAC2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
SMILESCC(C)NC(C)(CO)CCCCSCC1CCCO1
InChIInChI=1S/C15H31NO2S/c1-13(2)16-15(3,12-17)8-4-5-10-19-11-14-7-6-9-18-14/h13-14,16-17H,4-12H2,1-3H3
InChIKeyKXVFCRFNTGQWSD-UHFFFAOYSA-N
MW289.49 g/mol
LogP2.82
Rot. Bonds10

About 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol

2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol (PubChem CID 106497589) has the molecular formula C15H31NO2S and a molecular weight of 289.49 g/mol. Its IUPAC name is 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol.

Molecular Properties

Compound Name2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
PubChem CID106497589
Molecular FormulaC15H31NO2S
Molecular Weight289.49 g/mol
Exact Mass289.21
IUPAC Name2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
SMILESCC(C)NC(C)(CO)CCCCSCC1CCCO1
InChIInChI=1S/C15H31NO2S/c1-13(2)16-15(3,12-17)8-4-5-10-19-11-14-7-6-9-18-14/h13-14,16-17H,4-12H2,1-3H3
InChIKeyKXVFCRFNTGQWSD-UHFFFAOYSA-N
XLogP2.82
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-2-methyl-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106497569
2-methyl-6-(oxolan-2-ylmethoxy)-2-(propan-2-ylamino)hexan-1-ol
CID 64803380
methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
CID 106495524
2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807669
2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
CID 106495503
2-ethyl-2-(methylamino)-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106811202
2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 107764918
3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 106495335
6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807379
methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate
CID 106495708
2-methyl-3-(oxolan-2-ylmethoxy)-2-(propan-2-ylamino)propan-1-ol
CID 64805051
6-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylhexan-1-ol
CID 64806770

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol?
The IUPAC name of 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol (CID 106497589) is 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol.
What is the SMILES notation for 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol?
The canonical SMILES for 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol is CC(C)NC(C)(CO)CCCCSCC1CCCO1.
What is the InChIKey of 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol?
The InChIKey is KXVFCRFNTGQWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-13(2)16-15(3,12-17)8-4-5-10-19-11-14-7-6-9-18-14/h13-14,16-17H,4-12H2,1-3H3.
What are the key properties of 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol?
2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol has a molecular weight of 289.49 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol is sourced from PubChem (CID 106497589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).