(3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one

C7H14O4S — CID 11116918

IUPAC(3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one
SMILESCCSC[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C7H14O4S/c1-2-12-4-6(10)7(11)5(9)3-8/h6-8,10-11H,2-4H2,1H3/t6-,7-/m1/s1
InChIKeyLKPOCXPQPZMAKC-RNFRBKRXSA-N
MW194.25 g/mol
LogP-0.98
Rot. Bonds6

About (3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one

(3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one (PubChem CID 11116918) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is (3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one.

Molecular Properties

Compound Name(3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one
PubChem CID11116918
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name(3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one
SMILESCCSC[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C7H14O4S/c1-2-12-4-6(10)7(11)5(9)3-8/h6-8,10-11H,2-4H2,1H3/t6-,7-/m1/s1
InChIKeyLKPOCXPQPZMAKC-RNFRBKRXSA-N
XLogP-0.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one?
The IUPAC name of (3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one (CID 11116918) is (3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one.
What is the SMILES notation for (3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one?
The canonical SMILES for (3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one is CCSC[C@@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of (3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one?
The InChIKey is LKPOCXPQPZMAKC-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H14O4S/c1-2-12-4-6(10)7(11)5(9)3-8/h6-8,10-11H,2-4H2,1H3/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one?
(3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one has a molecular weight of 194.25 g/mol, XLogP of -0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one is sourced from PubChem (CID 11116918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).