3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol

C12H27NO2S — CID 115723206

IUPAC3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol
SMILESCCCCC(COC)NC(CCO)CSC
InChIInChI=1S/C12H27NO2S/c1-4-5-6-11(9-15-2)13-12(7-8-14)10-16-3/h11-14H,4-10H2,1-3H3
InChIKeyWOLRSNJOARHZHY-UHFFFAOYSA-N
MW249.42 g/mol
LogP1.90
Rot. Bonds11

About 3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol

3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol (PubChem CID 115723206) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol
PubChem CID115723206
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol
SMILESCCCCC(COC)NC(CCO)CSC
InChIInChI=1S/C12H27NO2S/c1-4-5-6-11(9-15-2)13-12(7-8-14)10-16-3/h11-14H,4-10H2,1-3H3
InChIKeyWOLRSNJOARHZHY-UHFFFAOYSA-N
XLogP1.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(heptan-3-ylamino)-4-methoxybutan-1-ol
CID 115722634
3-(hexan-2-ylamino)-4-methylsulfanylbutan-1-ol
CID 115723205
2-(1-methoxyhexan-2-ylamino)-3-methylpentan-1-ol
CID 115891633
4-(1-methoxyhexan-2-ylamino)-3-methylbutan-1-ol
CID 115725096
2-[2-(1-methoxyhexan-2-ylamino)ethoxy]ethanol
CID 115707263
3-(methylamino)heptan-1-ol
CID 13033821
4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol
CID 106156471
(2S)-1-methoxy-N-methylhexan-2-amine
CID 177242292
3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol
CID 23169302
4-methoxy-3-(oct-7-en-4-ylamino)butan-1-ol
CID 115722644
butyl 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]acetate
CID 106159517
3-(hept-6-en-3-ylamino)-4-methoxybutan-1-ol
CID 115722621

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol (CID 115723206) is 3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol is CCCCC(COC)NC(CCO)CSC.
What is the InChIKey of 3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol?
The InChIKey is WOLRSNJOARHZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-4-5-6-11(9-15-2)13-12(7-8-14)10-16-3/h11-14H,4-10H2,1-3H3.
What are the key properties of 3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol?
3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol has a molecular weight of 249.42 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115723206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).