1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one

C8H16O3S — CID 107508355

IUPAC1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one
SMILESCOCC(=O)CSCC(C)CO
InChIInChI=1S/C8H16O3S/c1-7(3-9)5-12-6-8(10)4-11-2/h7,9H,3-6H2,1-2H3
InChIKeyZVJGYQHCXZKVNZ-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.56
Rot. Bonds7

About 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one

1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one (PubChem CID 107508355) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one
PubChem CID107508355
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one
SMILESCOCC(=O)CSCC(C)CO
InChIInChI=1S/C8H16O3S/c1-7(3-9)5-12-6-8(10)4-11-2/h7,9H,3-6H2,1-2H3
InChIKeyZVJGYQHCXZKVNZ-UHFFFAOYSA-N
XLogP0.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-3-(3-methylbutylsulfanyl)propan-2-one
CID 107752859
1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one
CID 66103400
1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66104302
3-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropan-1-ol
CID 66105162
1-(4-fluorophenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropan-2-one
CID 66103856
1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105998
2-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dipropylacetamide
CID 66103337
3-[3-methoxy-2-(methylamino)propyl]sulfanyl-2-methylpropan-1-ol
CID 107511493
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
CID 66106063
1-methoxy-4-methylpentan-2-one
CID 13108539
3-[(2S)-2-hydroxypropyl]sulfanyl-2-methylpropan-1-ol
CID 106933407
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone
CID 66102960

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one?
The IUPAC name of 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one (CID 107508355) is 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one.
What is the SMILES notation for 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one?
The canonical SMILES for 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one is COCC(=O)CSCC(C)CO.
What is the InChIKey of 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one?
The InChIKey is ZVJGYQHCXZKVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-7(3-9)5-12-6-8(10)4-11-2/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one?
1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one has a molecular weight of 192.28 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-methylpropyl)sulfanyl-3-methoxypropan-2-one is sourced from PubChem (CID 107508355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).