(4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one

C13H24O2S — CID 135173818

IUPAC(4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one
SMILESCCC1([C@H](O)C(C)(C)C)C(=O)SCC[C@@H]1C
InChIInChI=1S/C13H24O2S/c1-6-13(10(14)12(3,4)5)9(2)7-8-16-11(13)15/h9-10,14H,6-8H2,1-5H3/t9-,10+,13?/m0/s1
InChIKeyXOYTYUZDEOGPQF-RGPRDZHESA-N
MW244.40 g/mol
LogP3.09
Rot. Bonds2

About (4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one

(4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one (PubChem CID 135173818) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is (4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one.

Molecular Properties

Compound Name(4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one
PubChem CID135173818
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name(4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one
SMILESCCC1([C@H](O)C(C)(C)C)C(=O)SCC[C@@H]1C
InChIInChI=1S/C13H24O2S/c1-6-13(10(14)12(3,4)5)9(2)7-8-16-11(13)15/h9-10,14H,6-8H2,1-5H3/t9-,10+,13?/m0/s1
InChIKeyXOYTYUZDEOGPQF-RGPRDZHESA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one?
The IUPAC name of (4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one (CID 135173818) is (4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one.
What is the SMILES notation for (4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one?
The canonical SMILES for (4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one is CCC1([C@H](O)C(C)(C)C)C(=O)SCC[C@@H]1C.
What is the InChIKey of (4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one?
The InChIKey is XOYTYUZDEOGPQF-RGPRDZHESA-N. The full InChI is InChI=1S/C13H24O2S/c1-6-13(10(14)12(3,4)5)9(2)7-8-16-11(13)15/h9-10,14H,6-8H2,1-5H3/t9-,10+,13?/m0/s1.
What are the key properties of (4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one?
(4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one has a molecular weight of 244.40 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one is sourced from PubChem (CID 135173818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).