methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate

C11H9ClO4S — CID 10730924

IUPACmethyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(=S)OC1c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO4S/c1-14-10(13)9-8(15-11(17)16-9)6-2-4-7(12)5-3-6/h2-5,8-9H,1H3
InChIKeyHSAQLTZKXCCKBL-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.25
Rot. Bonds2

About methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate

methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate (PubChem CID 10730924) has the molecular formula C11H9ClO4S and a molecular weight of 272.71 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate
PubChem CID10730924
Molecular FormulaC11H9ClO4S
Molecular Weight272.71 g/mol
Exact Mass271.99
IUPAC Namemethyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(=S)OC1c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO4S/c1-14-10(13)9-8(15-11(17)16-9)6-2-4-7(12)5-3-6/h2-5,8-9H,1H3
InChIKeyHSAQLTZKXCCKBL-UHFFFAOYSA-N
XLogP2.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone
CID 101197056
methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 59924048
methyl (4R,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10635449
methyl (4R,5S)-5-(4-fluorophenyl)-2-methoxy-2-methyl-1,3-dioxolane-4-carboxylate
CID 15276470
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
CID 6976360
dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate
CID 13146086
methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 90018589

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate (CID 10730924) is methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate is COC(=O)C1OC(=S)OC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate?
The InChIKey is HSAQLTZKXCCKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4S/c1-14-10(13)9-8(15-11(17)16-9)6-2-4-7(12)5-3-6/h2-5,8-9H,1H3.
What are the key properties of methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate?
methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate has a molecular weight of 272.71 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10730924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).