propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate

C12H22O4S2 — CID 87087500

IUPACpropyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
SMILESCCCOC(=O)CCSSCCC(=O)OCCC
InChIInChI=1S/C12H22O4S2/c1-3-7-15-11(13)5-9-17-18-10-6-12(14)16-8-4-2/h3-10H2,1-2H3
InChIKeyCIWAFWORJXAWCX-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.05
Rot. Bonds11

About propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate

propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate (PubChem CID 87087500) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate.

Molecular Properties

Compound Namepropyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
PubChem CID87087500
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Namepropyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
SMILESCCCOC(=O)CCSSCCC(=O)OCCC
InChIInChI=1S/C12H22O4S2/c1-3-7-15-11(13)5-9-17-18-10-6-12(14)16-8-4-2/h3-10H2,1-2H3
InChIKeyCIWAFWORJXAWCX-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;propyl butanoate
CID 157187060
2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate
CID 19891100
propyl 3-hydroxypropanoate
CID 12778693
dipropyl 4,7-dioxodecanedioate
CID 174356334
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
bismuthane;propyl pentanoate
CID 174550006
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 102193315
propyl docosanoate
CID 3015299
butyl 3-hydroxysulfanylpropanoate
CID 170200177

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate?
The IUPAC name of propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate (CID 87087500) is propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate.
What is the SMILES notation for propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate?
The canonical SMILES for propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate is CCCOC(=O)CCSSCCC(=O)OCCC.
What is the InChIKey of propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate?
The InChIKey is CIWAFWORJXAWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-3-7-15-11(13)5-9-17-18-10-6-12(14)16-8-4-2/h3-10H2,1-2H3.
What are the key properties of propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate?
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate has a molecular weight of 294.44 g/mol, XLogP of 3.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate is sourced from PubChem (CID 87087500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).