dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate

C19H22O6S2 — CID 3046397

IUPACdipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)=C1SCC(OC(=O)c2ccccc2)S1
InChIInChI=1S/C19H22O6S2/c1-11(2)23-17(21)15(18(22)24-12(3)4)19-26-10-14(27-19)25-16(20)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3
InChIKeyLTXQPEUDKRRTIS-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.76
Rot. Bonds6

About dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate

dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate (PubChem CID 3046397) has the molecular formula C19H22O6S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate
PubChem CID3046397
Molecular FormulaC19H22O6S2
Molecular Weight410.51 g/mol
Exact Mass410.09
IUPAC Namedipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)=C1SCC(OC(=O)c2ccccc2)S1
InChIInChI=1S/C19H22O6S2/c1-11(2)23-17(21)15(18(22)24-12(3)4)19-26-10-14(27-19)25-16(20)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3
InChIKeyLTXQPEUDKRRTIS-UHFFFAOYSA-N
XLogP3.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate?
The IUPAC name of dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate (CID 3046397) is dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCC(OC(=O)c2ccccc2)S1.
What is the InChIKey of dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate?
The InChIKey is LTXQPEUDKRRTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S2/c1-11(2)23-17(21)15(18(22)24-12(3)4)19-26-10-14(27-19)25-16(20)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3.
What are the key properties of dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate?
dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate has a molecular weight of 410.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate is sourced from PubChem (CID 3046397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).