(3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one

C9H16O4S2 — CID 11010461

IUPAC(3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)CC1SCCCS1
InChIInChI=1S/C9H16O4S2/c10-5-7(12)9(13)6(11)4-8-14-2-1-3-15-8/h6,8-11,13H,1-5H2/t6-,9+/m1/s1
InChIKeyAPZFHOQQYLRXNL-MUWHJKNJSA-N
MW252.36 g/mol
LogP-0.14
Rot. Bonds5

About (3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one

(3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one (PubChem CID 11010461) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one.

Molecular Properties

Compound Name(3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one
PubChem CID11010461
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Name(3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)CC1SCCCS1
InChIInChI=1S/C9H16O4S2/c10-5-7(12)9(13)6(11)4-8-14-2-1-3-15-8/h6,8-11,13H,1-5H2/t6-,9+/m1/s1
InChIKeyAPZFHOQQYLRXNL-MUWHJKNJSA-N
XLogP-0.14
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one
CID 135080892
(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal
CID 159817533
(3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one
CID 44515515
S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate
CID 56958485
(2R,3S)-1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2,3-dihydroxybutan-1-one
CID 100920870
(2S,3R)-2,3-dihydroxy-1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butan-1-one
CID 100920885
(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
(3S,4S)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one
CID 102197487
(2R,3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one
CID 130891895
(2S,3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one
CID 130977906
(3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one
CID 131857592

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one?
The IUPAC name of (3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one (CID 11010461) is (3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one.
What is the SMILES notation for (3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one?
The canonical SMILES for (3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one is O=C(CO)[C@@H](O)[C@H](O)CC1SCCCS1.
What is the InChIKey of (3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one?
The InChIKey is APZFHOQQYLRXNL-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H16O4S2/c10-5-7(12)9(13)6(11)4-8-14-2-1-3-15-8/h6,8-11,13H,1-5H2/t6-,9+/m1/s1.
What are the key properties of (3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one?
(3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one has a molecular weight of 252.36 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one is sourced from PubChem (CID 11010461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).