(2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one

C9H16O4S2 — CID 100920885

IUPAC(2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one
SMILESC[C@@H](O)[C@H](O)C(=O)[C@@]1(C)SCCCS1=O
InChIInChI=1S/C9H16O4S2/c1-6(10)7(11)8(12)9(2)14-4-3-5-15(9)13/h6-7,10-11H,3-5H2,1-2H3/t6-,7+,9+,15?/m1/s1
InChIKeyDLWUUNSPBJWEPV-AVOXZUFESA-N
MW252.36 g/mol
LogP-0.10
Rot. Bonds3

About (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one

(2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one (PubChem CID 100920885) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one
PubChem CID100920885
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Name(2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one
SMILESC[C@@H](O)[C@H](O)C(=O)[C@@]1(C)SCCCS1=O
InChIInChI=1S/C9H16O4S2/c1-6(10)7(11)8(12)9(2)14-4-3-5-15(9)13/h6-7,10-11H,3-5H2,1-2H3/t6-,7+,9+,15?/m1/s1
InChIKeyDLWUUNSPBJWEPV-AVOXZUFESA-N
XLogP-0.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one with MolForge

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Related Compounds

(3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one
CID 135006462
(4S,5S)-1-[ethyl(dihydroxy)-lambda4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione
CID 123723146
(3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one
CID 11010461
(2R,3S)-1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2,3-dihydroxybutan-1-one
CID 100920870
(2R,3S)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one
CID 100920886
(2S,3R)-1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2,3-dihydroxybutan-1-one
CID 100920887

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one?
The IUPAC name of (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one (CID 100920885) is (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one.
What is the SMILES notation for (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one?
The canonical SMILES for (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one is C[C@@H](O)[C@H](O)C(=O)[C@@]1(C)SCCCS1=O.
What is the InChIKey of (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one?
The InChIKey is DLWUUNSPBJWEPV-AVOXZUFESA-N. The full InChI is InChI=1S/C9H16O4S2/c1-6(10)7(11)8(12)9(2)14-4-3-5-15(9)13/h6-7,10-11H,3-5H2,1-2H3/t6-,7+,9+,15?/m1/s1.
What are the key properties of (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one?
(2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one has a molecular weight of 252.36 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one is sourced from PubChem (CID 100920885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).