dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate

C14H15ClO4S — CID 2826077

IUPACdimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate
SMILESCOC(=O)C=C(Sc1cc(C)c(Cl)cc1C)C(=O)OC
InChIInChI=1S/C14H15ClO4S/c1-8-6-11(9(2)5-10(8)15)20-12(14(17)19-4)7-13(16)18-3/h5-7H,1-4H3
InChIKeyLRCRBAJWPXUHBE-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.28
Rot. Bonds4

About dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate

dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate (PubChem CID 2826077) has the molecular formula C14H15ClO4S and a molecular weight of 314.79 g/mol. Its IUPAC name is dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate
PubChem CID2826077
Molecular FormulaC14H15ClO4S
Molecular Weight314.79 g/mol
Exact Mass314.04
IUPAC Namedimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate
SMILESCOC(=O)C=C(Sc1cc(C)c(Cl)cc1C)C(=O)OC
InChIInChI=1S/C14H15ClO4S/c1-8-6-11(9(2)5-10(8)15)20-12(14(17)19-4)7-13(16)18-3/h5-7H,1-4H3
InChIKeyLRCRBAJWPXUHBE-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate?
The IUPAC name of dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate (CID 2826077) is dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate?
The canonical SMILES for dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate is COC(=O)C=C(Sc1cc(C)c(Cl)cc1C)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate?
The InChIKey is LRCRBAJWPXUHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4S/c1-8-6-11(9(2)5-10(8)15)20-12(14(17)19-4)7-13(16)18-3/h5-7H,1-4H3.
What are the key properties of dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate?
dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate has a molecular weight of 314.79 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate is sourced from PubChem (CID 2826077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).