(3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one

C5H10O3S — CID 5325388

IUPAC(3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one
SMILESCSC[C@@H](O)C(=O)CO
InChIInChI=1S/C5H10O3S/c1-9-3-5(8)4(7)2-6/h5-6,8H,2-3H2,1H3/t5-/m1/s1
InChIKeyBESLDDAIKHRHBA-RXMQYKEDSA-N
MW150.20 g/mol
LogP-0.73
Rot. Bonds4

About (3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one

(3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one (PubChem CID 5325388) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is (3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name(3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one
PubChem CID5325388
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name(3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one
SMILESCSC[C@@H](O)C(=O)CO
InChIInChI=1S/C5H10O3S/c1-9-3-5(8)4(7)2-6/h5-6,8H,2-3H2,1H3/t5-/m1/s1
InChIKeyBESLDDAIKHRHBA-RXMQYKEDSA-N
XLogP-0.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Methylthio)-2-oxo-1-butanol
CID 24783729
S-butyl 2-hydroxypropanethioate
CID 303544
1-Hydroxy-3-methylsulfanylpropan-2-one
CID 20626691
3-Hydroxytetrahydrothiopyran-4-one
CID 77440980
S-ethyl thiolactate
CID 22211629
S-isopropyl thiolactate
CID 129862410
1,3-Dihydroxy-4-methylsulfanylbutan-2-one
CID 21681785
Propanethioic acid, 2-hydroxy-, S-methyl ester
CID 12292167
S-methyl 2-hydroxybutanethioate
CID 14398434
2-Hydroxy-4-methylsulfanylbutanal
CID 24821831
(3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one
CID 57099783
1-Ethylsulfanyl-3-hydroxypropan-2-one
CID 57282486

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one?
The IUPAC name of (3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one (CID 5325388) is (3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one.
What is the SMILES notation for (3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one?
The canonical SMILES for (3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one is CSC[C@@H](O)C(=O)CO.
What is the InChIKey of (3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one?
The InChIKey is BESLDDAIKHRHBA-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H10O3S/c1-9-3-5(8)4(7)2-6/h5-6,8H,2-3H2,1H3/t5-/m1/s1.
What are the key properties of (3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one?
(3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one has a molecular weight of 150.20 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one is sourced from PubChem (CID 5325388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).