3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid

C9H16O6S — CID 23511213

IUPAC3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
SMILESCC(C)SC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C9H16O6S/c1-3(2)16-9-6(12)4(10)5(11)7(15-9)8(13)14/h3-7,9-12H,1-2H3,(H,13,14)
InChIKeyOJOYPVVEPQFPPZ-UHFFFAOYSA-N
MW252.29 g/mol
LogP-0.98
Rot. Bonds3

About 3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid

3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid (PubChem CID 23511213) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
PubChem CID23511213
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
SMILESCC(C)SC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C9H16O6S/c1-3(2)16-9-6(12)4(10)5(11)7(15-9)8(13)14/h3-7,9-12H,1-2H3,(H,13,14)
InChIKeyOJOYPVVEPQFPPZ-UHFFFAOYSA-N
XLogP-0.98
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate
CID 90672914
methyl (2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2-carboxylate
CID 172439608
beta-D-Glucopyranosiduronic acid, methyl 1-thio-, methyl ester, triacetate
CID 90470857
(2R,3R,4S,5S)-3-acetoxy-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid ethyl ester
CID 12179943
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid
CID 22846649
methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate
CID 71505612
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
CID 196179
Methyl 6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 330640
Methyl 3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
CID 5044561
methyl (2R,3R,4R,5S,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 6602327
6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid
CID 90672915
Ethyl 3-acetyloxy-4,5-dihydroxyoxane-2-carboxylate
CID 10106043

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid (CID 23511213) is 3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid is CC(C)SC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid?
The InChIKey is OJOYPVVEPQFPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c1-3(2)16-9-6(12)4(10)5(11)7(15-9)8(13)14/h3-7,9-12H,1-2H3,(H,13,14).
What are the key properties of 3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid?
3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of -0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid is sourced from PubChem (CID 23511213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).