3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol

C12H25NO2S — CID 104586350

IUPAC3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCC1(C)CCOCC1
InChIInChI=1S/C12H25NO2S/c1-10(11(8-14)16-3)13-9-12(2)4-6-15-7-5-12/h10-11,13-14H,4-9H2,1-3H3
InChIKeyPLKFYFOMRNEEED-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.51
Rot. Bonds6

About 3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol

3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 104586350) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID104586350
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCC1(C)CCOCC1
InChIInChI=1S/C12H25NO2S/c1-10(11(8-14)16-3)13-9-12(2)4-6-15-7-5-12/h10-11,13-14H,4-9H2,1-3H3
InChIKeyPLKFYFOMRNEEED-UHFFFAOYSA-N
XLogP1.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine
CID 115893014
N-[(4-methyloxan-4-yl)methyl]heptan-4-amine
CID 115893009
3-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxolane-3-carboxamide
CID 106161513
3-[(4-methyloxan-4-yl)methylamino]butanamide
CID 115893031
3-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160798
1-cyclopentyl-N-[(4-methyloxan-4-yl)methyl]ethanamine
CID 115893016
2-methyl-N-[(4-methyloxan-4-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 104586315
N-[(4-methyloxan-4-yl)methyl]-1-phenylethanamine
CID 103742213
3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol
CID 106160735
3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
CID 111440339
3-(2-bromoprop-2-enylamino)-2-methylsulfanylbutan-1-ol
CID 106160834
3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol
CID 106158604

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol (CID 104586350) is 3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCC1(C)CCOCC1.
What is the InChIKey of 3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is PLKFYFOMRNEEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-10(11(8-14)16-3)13-9-12(2)4-6-15-7-5-12/h10-11,13-14H,4-9H2,1-3H3.
What are the key properties of 3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol?
3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 247.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 104586350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).