S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate

C13H24O2S2 — CID 138453686

IUPACS-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate
SMILESCCC(=O)SCCCSC(CC(C)=O)C(C)C
InChIInChI=1S/C13H24O2S2/c1-5-13(15)17-8-6-7-16-12(10(2)3)9-11(4)14/h10,12H,5-9H2,1-4H3
InChIKeyLGBVJUDEOLYQDS-UHFFFAOYSA-N
MW276.47 g/mol
LogP3.78
Rot. Bonds9

About S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate

S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate (PubChem CID 138453686) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate.

Molecular Properties

Compound NameS-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate
PubChem CID138453686
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC NameS-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate
SMILESCCC(=O)SCCCSC(CC(C)=O)C(C)C
InChIInChI=1S/C13H24O2S2/c1-5-13(15)17-8-6-7-16-12(10(2)3)9-11(4)14/h10,12H,5-9H2,1-4H3
InChIKeyLGBVJUDEOLYQDS-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate?
The IUPAC name of S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate (CID 138453686) is S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate.
What is the SMILES notation for S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate?
The canonical SMILES for S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate is CCC(=O)SCCCSC(CC(C)=O)C(C)C.
What is the InChIKey of S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate?
The InChIKey is LGBVJUDEOLYQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-5-13(15)17-8-6-7-16-12(10(2)3)9-11(4)14/h10,12H,5-9H2,1-4H3.
What are the key properties of S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate?
S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate has a molecular weight of 276.47 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate is sourced from PubChem (CID 138453686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).