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

C14H31NO2S — CID 64807379

IUPAC6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
SMILESCOCCCSCCCCC(C)(CO)NC(C)C
InChIInChI=1S/C14H31NO2S/c1-13(2)15-14(3,12-16)8-5-6-10-18-11-7-9-17-4/h13,15-16H,5-12H2,1-4H3
InChIKeyUIYRQUPABNGNLZ-UHFFFAOYSA-N
MW277.47 g/mol
LogP2.68
Rot. Bonds12

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

6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol (PubChem CID 64807379) has the molecular formula C14H31NO2S and a molecular weight of 277.47 g/mol. Its IUPAC name is 6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol.

Molecular Properties

Compound Name6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
PubChem CID64807379
Molecular FormulaC14H31NO2S
Molecular Weight277.47 g/mol
Exact Mass277.21
IUPAC Name6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
SMILESCOCCCSCCCCC(C)(CO)NC(C)C
InChIInChI=1S/C14H31NO2S/c1-13(2)15-14(3,12-16)8-5-6-10-18-11-7-9-17-4/h13,15-16H,5-12H2,1-4H3
InChIKeyUIYRQUPABNGNLZ-UHFFFAOYSA-N
XLogP2.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 52.68
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

5-(2-methoxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64820822
2-methyl-6-(3-methylbutylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 107764918
6-(3-methoxypropoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64810830
6-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)hexan-1-ol
CID 64806971
5-(1-methoxypropan-2-yloxy)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64811392
4-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol
CID 64805507
2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 106497589
6-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64826309
5-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64806135
5-[butan-2-yl(2-methoxyethyl)amino]-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64828176
6-(4-fluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807219
2-methyl-2-(propan-2-ylamino)-6-(4,4,4-trifluorobutoxy)hexan-1-ol
CID 82795380

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
The IUPAC name of 6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol (CID 64807379) is 6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol.
What is the SMILES notation for 6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
The canonical SMILES for 6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol is COCCCSCCCCC(C)(CO)NC(C)C.
What is the InChIKey of 6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
The InChIKey is UIYRQUPABNGNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2S/c1-13(2)15-14(3,12-16)8-5-6-10-18-11-7-9-17-4/h13,15-16H,5-12H2,1-4H3.
What are the key properties of 6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol has a molecular weight of 277.47 g/mol, XLogP of 2.68, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol is sourced from PubChem (CID 64807379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).