O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate

C12H22O3S2 — CID 134890943

IUPACO-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate
SMILESCCCC(C(=O)CC)C(O)CSC(=S)OCC
InChIInChI=1S/C12H22O3S2/c1-4-7-9(10(13)5-2)11(14)8-17-12(16)15-6-3/h9,11,14H,4-8H2,1-3H3
InChIKeyWFQRNBKHPVXUOL-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.80
Rot. Bonds8

About O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate

O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate (PubChem CID 134890943) has the molecular formula C12H22O3S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate
PubChem CID134890943
Molecular FormulaC12H22O3S2
Molecular Weight278.44 g/mol
Exact Mass278.10
IUPAC NameO-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate
SMILESCCCC(C(=O)CC)C(O)CSC(=S)OCC
InChIInChI=1S/C12H22O3S2/c1-4-7-9(10(13)5-2)11(14)8-17-12(16)15-6-3/h9,11,14H,4-8H2,1-3H3
InChIKeyWFQRNBKHPVXUOL-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate
CID 134891012
3-(1-Hydroxypropyl)thian-4-one
CID 17818616
(3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one
CID 59923978
1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one
CID 10910075
(3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one
CID 11788731
(3R)-3-[(1R)-1-hydroxy-2-methylpropyl]thian-4-one
CID 14992795
(3R)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one
CID 14992796
S-tert-butyl (2R,3S,4R)-3-hydroxy-2-methyl-4-methylsulfanylhexanethioate
CID 15680370
S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate
CID 15680373
4-Hydroxy-3-methyl-6-methylsulfanylhexan-2-one
CID 18338972
Methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate
CID 62395426
3-(1-Hydroxy-2-methylpropyl)thian-4-one
CID 73102249

Frequently Asked Questions

What is the IUPAC name of O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate (CID 134890943) is O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate is CCCC(C(=O)CC)C(O)CSC(=S)OCC.
What is the InChIKey of O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate?
The InChIKey is WFQRNBKHPVXUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S2/c1-4-7-9(10(13)5-2)11(14)8-17-12(16)15-6-3/h9,11,14H,4-8H2,1-3H3.
What are the key properties of O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate?
O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate has a molecular weight of 278.44 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate is sourced from PubChem (CID 134890943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).