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

C7H14O4S — CID 54021856

IUPAC(2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one
SMILESCCSC[C@@H](O)C(=O)[C@@H](O)CO
InChIInChI=1S/C7H14O4S/c1-2-12-4-6(10)7(11)5(9)3-8/h5-6,8-10H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyKZMBUTDCLPDBRS-NTSWFWBYSA-N
MW194.25 g/mol
LogP-0.98
Rot. Bonds6

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

(2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one (PubChem CID 54021856) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is (2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one.

Molecular Properties

Compound Name(2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one
PubChem CID54021856
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name(2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one
SMILESCCSC[C@@H](O)C(=O)[C@@H](O)CO
InChIInChI=1S/C7H14O4S/c1-2-12-4-6(10)7(11)5(9)3-8/h5-6,8-10H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyKZMBUTDCLPDBRS-NTSWFWBYSA-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 (2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one?
The IUPAC name of (2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one (CID 54021856) is (2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one.
What is the SMILES notation for (2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one?
The canonical SMILES for (2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one is CCSC[C@@H](O)C(=O)[C@@H](O)CO.
What is the InChIKey of (2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one?
The InChIKey is KZMBUTDCLPDBRS-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-2-12-4-6(10)7(11)5(9)3-8/h5-6,8-10H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one?
(2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-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 (2S,4S)-1-ethylsulfanyl-2,4,5-trihydroxypentan-3-one is sourced from PubChem (CID 54021856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).