(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid

C9H16O6S — CID 11847537

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
SMILESCC(C)S[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
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)/t4-,5-,6+,7-,9-/m0/s1
InChIKeyOJOYPVVEPQFPPZ-MNDKRXPHSA-N
MW252.29 g/mol
LogP-0.98
Rot. Bonds3

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid (PubChem CID 11847537) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
PubChem CID11847537
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
SMILESCC(C)S[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
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)/t4-,5-,6+,7-,9-/m0/s1
InChIKeyOJOYPVVEPQFPPZ-MNDKRXPHSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid (CID 11847537) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid is CC(C)S[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid?
The InChIKey is OJOYPVVEPQFPPZ-MNDKRXPHSA-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)/t4-,5-,6+,7-,9-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-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 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid is sourced from PubChem (CID 11847537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).