[(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate

C9H16O5S — CID 118371213

IUPAC[(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate
SMILESCC(=O)OCC1S[C@H](O)C(C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16O5S/c1-4-7(11)8(12)6(15-9(4)13)3-14-5(2)10/h4,6-9,11-13H,3H2,1-2H3/t4?,6?,7-,8-,9+/m1/s1
InChIKeyAQBCQZBCTSWJPW-SLQVKSEKSA-N
MW236.29 g/mol
LogP-0.66
Rot. Bonds2

About [(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate

[(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate (PubChem CID 118371213) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is [(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate
PubChem CID118371213
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name[(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate
SMILESCC(=O)OCC1S[C@H](O)C(C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16O5S/c1-4-7(11)8(12)6(15-9(4)13)3-14-5(2)10/h4,6-9,11-13H,3H2,1-2H3/t4?,6?,7-,8-,9+/m1/s1
InChIKeyAQBCQZBCTSWJPW-SLQVKSEKSA-N
XLogP-0.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate (CID 118371213) is [(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate is CC(=O)OCC1S[C@H](O)C(C)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate?
The InChIKey is AQBCQZBCTSWJPW-SLQVKSEKSA-N. The full InChI is InChI=1S/C9H16O5S/c1-4-7(11)8(12)6(15-9(4)13)3-14-5(2)10/h4,6-9,11-13H,3H2,1-2H3/t4?,6?,7-,8-,9+/m1/s1.
What are the key properties of [(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate?
[(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate has a molecular weight of 236.29 g/mol, XLogP of -0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3,4,6-trihydroxy-5-methylthian-2-yl]methyl acetate is sourced from PubChem (CID 118371213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).