4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one

C13H24O2S2 — CID 142135517

IUPAC4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one
SMILESCCCSCCCSCCCC1COC(=O)C1
InChIInChI=1S/C13H24O2S2/c1-2-6-16-8-4-9-17-7-3-5-12-10-13(14)15-11-12/h12H,2-11H2,1H3
InChIKeyRVUGAIDDGUASPD-UHFFFAOYSA-N
MW276.47 g/mol
LogP3.60
Rot. Bonds10

About 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one

4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one (PubChem CID 142135517) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one.

Molecular Properties

Compound Name4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one
PubChem CID142135517
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one
SMILESCCCSCCCSCCCC1COC(=O)C1
InChIInChI=1S/C13H24O2S2/c1-2-6-16-8-4-9-17-7-3-5-12-10-13(14)15-11-12/h12H,2-11H2,1H3
InChIKeyRVUGAIDDGUASPD-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Methyl-1,3-dithian-2-yl)dihydro-2(3H)-furanone
CID 372640
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Ethyl 2-(1,3-dithiolan-2-yl)pentanoate
CID 12726732
Ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate
CID 86212713
methyl 2-[(2S)-3-oxo-2-propylthiolan-2-yl]acetate
CID 135016374
[2-Ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
CID 135045476
methyl 2-[(2R)-3-oxo-2-propylthiolan-2-yl]acetate
CID 135056431
Methyl 2-fluoro-3-(thiolan-3-yl)propanoate
CID 105446130
Methyl 3-(4-fluorothiolan-3-yl)propanoate
CID 105529996
methyl 3-[(3R,4S)-4-fluorothiolan-3-yl]propanoate
CID 105531096
methyl 3-[(3S,4S)-4-fluorothiolan-3-yl]propanoate
CID 105531325
Ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 10562396

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one?
The IUPAC name of 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one (CID 142135517) is 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one.
What is the SMILES notation for 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one?
The canonical SMILES for 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one is CCCSCCCSCCCC1COC(=O)C1.
What is the InChIKey of 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one?
The InChIKey is RVUGAIDDGUASPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-2-6-16-8-4-9-17-7-3-5-12-10-13(14)15-11-12/h12H,2-11H2,1H3.
What are the key properties of 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one?
4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one has a molecular weight of 276.47 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxolan-2-one is sourced from PubChem (CID 142135517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).