2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate

C12H20O4S3 — CID 89101207

IUPAC2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate
SMILESC=CCSOC(=O)CCSC(C)(C)OC(=O)CCS
InChIInChI=1S/C12H20O4S3/c1-4-8-19-16-11(14)6-9-18-12(2,3)15-10(13)5-7-17/h4,17H,1,5-9H2,2-3H3
InChIKeyAFSHQVOTMQZIDM-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.09
Rot. Bonds10

About 2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate

2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate (PubChem CID 89101207) has the molecular formula C12H20O4S3 and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate
PubChem CID89101207
Molecular FormulaC12H20O4S3
Molecular Weight324.49 g/mol
Exact Mass324.05
IUPAC Name2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate
SMILESC=CCSOC(=O)CCSC(C)(C)OC(=O)CCS
InChIInChI=1S/C12H20O4S3/c1-4-8-19-16-11(14)6-9-18-12(2,3)15-10(13)5-7-17/h4,17H,1,5-9H2,2-3H3
InChIKeyAFSHQVOTMQZIDM-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Propionic acid, 3-(allylthio)-, tert-butyl ester
CID 545440
Ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate
CID 57044778
2-[3-(3-Cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate
CID 91572412

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate?
The IUPAC name of 2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate (CID 89101207) is 2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate.
What is the SMILES notation for 2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate?
The canonical SMILES for 2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate is C=CCSOC(=O)CCSC(C)(C)OC(=O)CCS.
What is the InChIKey of 2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate?
The InChIKey is AFSHQVOTMQZIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S3/c1-4-8-19-16-11(14)6-9-18-12(2,3)15-10(13)5-7-17/h4,17H,1,5-9H2,2-3H3.
What are the key properties of 2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate?
2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate has a molecular weight of 324.49 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate is sourced from PubChem (CID 89101207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).