1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone

C7H12O5S — CID 150398728

IUPAC1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone
SMILESCC(=O)[C@]1(O)SC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O5S/c1-3(8)7(12)6(11)5(10)4(9)2-13-7/h4-6,9-12H,2H2,1H3/t4-,5+,6-,7+/m1/s1
InChIKeyHDHLQFGMTCGANY-UCROKIRRSA-N
MW208.23 g/mol
LogP-1.91
Rot. Bonds1

About 1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone

1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone (PubChem CID 150398728) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone
PubChem CID150398728
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone
SMILESCC(=O)[C@]1(O)SC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O5S/c1-3(8)7(12)6(11)5(10)4(9)2-13-7/h4-6,9-12H,2H2,1H3/t4-,5+,6-,7+/m1/s1
InChIKeyHDHLQFGMTCGANY-UCROKIRRSA-N
XLogP-1.91
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
CID 42627095
6-S-acetyl-6-thiogalactose
CID 129669299
(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one
CID 135080892
3,4,5-Trihydroxy-6-(hydroxymethyl)thian-2-one
CID 74829137
(4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one
CID 87772926
S-methyl 2,3,4,5,6-pentahydroxyhexanethioate
CID 89566396
S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141123583
S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141127951
S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141165883
S-propan-2-yl (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141188751
S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141247628
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione
CID 141355025

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone (CID 150398728) is 1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone is CC(=O)[C@]1(O)SC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone?
The InChIKey is HDHLQFGMTCGANY-UCROKIRRSA-N. The full InChI is InChI=1S/C7H12O5S/c1-3(8)7(12)6(11)5(10)4(9)2-13-7/h4-6,9-12H,2H2,1H3/t4-,5+,6-,7+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone?
1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone has a molecular weight of 208.23 g/mol, XLogP of -1.91, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone is sourced from PubChem (CID 150398728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).