S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate

C6H12O5S — CID 87257504

IUPACS-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate
SMILESCSC(=O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O5S/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5-/m1/s1
InChIKeyKYBBZBPSMVHQRD-UOWFLXDJSA-N
MW196.22 g/mol
LogP-2.05
Rot. Bonds4

About S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate

S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate (PubChem CID 87257504) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate.

Molecular Properties

Compound NameS-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate
PubChem CID87257504
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC NameS-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate
SMILESCSC(=O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O5S/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5-/m1/s1
InChIKeyKYBBZBPSMVHQRD-UOWFLXDJSA-N
XLogP-2.05
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
CID 150795410
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 5460056
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 23666384
3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate?
The IUPAC name of S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate (CID 87257504) is S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate.
What is the SMILES notation for S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate?
The canonical SMILES for S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate is CSC(=O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate?
The InChIKey is KYBBZBPSMVHQRD-UOWFLXDJSA-N. The full InChI is InChI=1S/C6H12O5S/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5-/m1/s1.
What are the key properties of S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate?
S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate has a molecular weight of 196.22 g/mol, XLogP of -2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate is sourced from PubChem (CID 87257504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).