(2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid

C12H22O4S — CID 89066271

IUPAC(2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid
SMILESCC[C@@H](O)[C@H](C)C(O)C(C)C(=O)[C@H](C)C(=O)S
InChIInChI=1S/C12H22O4S/c1-5-9(13)6(2)10(14)7(3)11(15)8(4)12(16)17/h6-10,13-14H,5H2,1-4H3,(H,16,17)/t6-,7?,8-,9+,10?/m0/s1
InChIKeyKRKAZHNDKPTONY-FSGJKNLGSA-N
MW262.37 g/mol
LogP1.05
Rot. Bonds7

About (2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid

(2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid (PubChem CID 89066271) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid.

Molecular Properties

Compound Name(2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid
PubChem CID89066271
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name(2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid
SMILESCC[C@@H](O)[C@H](C)C(O)C(C)C(=O)[C@H](C)C(=O)S
InChIInChI=1S/C12H22O4S/c1-5-9(13)6(2)10(14)7(3)11(15)8(4)12(16)17/h6-10,13-14H,5H2,1-4H3,(H,16,17)/t6-,7?,8-,9+,10?/m0/s1
InChIKeyKRKAZHNDKPTONY-FSGJKNLGSA-N
XLogP1.05
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid?
The IUPAC name of (2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid (CID 89066271) is (2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid.
What is the SMILES notation for (2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid?
The canonical SMILES for (2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid is CC[C@@H](O)[C@H](C)C(O)C(C)C(=O)[C@H](C)C(=O)S.
What is the InChIKey of (2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid?
The InChIKey is KRKAZHNDKPTONY-FSGJKNLGSA-N. The full InChI is InChI=1S/C12H22O4S/c1-5-9(13)6(2)10(14)7(3)11(15)8(4)12(16)17/h6-10,13-14H,5H2,1-4H3,(H,16,17)/t6-,7?,8-,9+,10?/m0/s1.
What are the key properties of (2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid?
(2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid has a molecular weight of 262.37 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid is sourced from PubChem (CID 89066271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).