ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate

C22H22O5S2 — CID 91195749

IUPACethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1(CSc2ccc(C)cc2)OC(=O)C(=O)C1Sc1ccc(C)cc1
InChIInChI=1S/C22H22O5S2/c1-4-26-21(25)22(13-28-16-9-5-14(2)6-10-16)19(18(23)20(24)27-22)29-17-11-7-15(3)8-12-17/h5-12,19H,4,13H2,1-3H3
InChIKeyBRYVVJYLZFUFLW-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.98
Rot. Bonds7

About ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate

ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate (PubChem CID 91195749) has the molecular formula C22H22O5S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
PubChem CID91195749
Molecular FormulaC22H22O5S2
Molecular Weight430.55 g/mol
Exact Mass430.09
IUPAC Nameethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1(CSc2ccc(C)cc2)OC(=O)C(=O)C1Sc1ccc(C)cc1
InChIInChI=1S/C22H22O5S2/c1-4-26-21(25)22(13-28-16-9-5-14(2)6-10-16)19(18(23)20(24)27-22)29-17-11-7-15(3)8-12-17/h5-12,19H,4,13H2,1-3H3
InChIKeyBRYVVJYLZFUFLW-UHFFFAOYSA-N
XLogP3.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate
CID 11668113
Ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate
CID 11547869
Ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
CID 11554612
Ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate
CID 11575588
Ethyl 3-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]sulfanyl-2-[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
CID 85335595
3-[4-[[3-[4-(2-Carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid
CID 90794083
Ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate
CID 91219745
ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
CID 10175150
1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
CID 10576026
tert-butyl (2R,3R)-3-[bis(phenylsulfanyl)methyl]oxolane-2-carboxylate
CID 11101493
1-[(4S,5S)-2,2-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanone
CID 11798276
Diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate
CID 13142861

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate (CID 91195749) is ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate is CCOC(=O)C1(CSc2ccc(C)cc2)OC(=O)C(=O)C1Sc1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
The InChIKey is BRYVVJYLZFUFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S2/c1-4-26-21(25)22(13-28-16-9-5-14(2)6-10-16)19(18(23)20(24)27-22)29-17-11-7-15(3)8-12-17/h5-12,19H,4,13H2,1-3H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate is sourced from PubChem (CID 91195749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).