chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate

C22H23ClO3S — CID 134937108

IUPACchloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
SMILESC=CCC1=C(C)C(Sc2ccccc2)(C(=O)OCCl)C(C)=C(CC=C)C1=O
InChIInChI=1S/C22H23ClO3S/c1-5-10-18-15(3)22(21(25)26-14-23,27-17-12-8-7-9-13-17)16(4)19(11-6-2)20(18)24/h5-9,12-13H,1-2,10-11,14H2,3-4H3
InChIKeyBBFGZVTYIWCWFG-UHFFFAOYSA-N
MW402.94 g/mol
LogP5.62
Rot. Bonds8

About chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate

chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate (PubChem CID 134937108) has the molecular formula C22H23ClO3S and a molecular weight of 402.94 g/mol. Its IUPAC name is chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namechloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
PubChem CID134937108
Molecular FormulaC22H23ClO3S
Molecular Weight402.94 g/mol
Exact Mass402.11
IUPAC Namechloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
SMILESC=CCC1=C(C)C(Sc2ccccc2)(C(=O)OCCl)C(C)=C(CC=C)C1=O
InChIInChI=1S/C22H23ClO3S/c1-5-10-18-15(3)22(21(25)26-14-23,27-17-12-8-7-9-13-17)16(4)19(11-6-2)20(18)24/h5-9,12-13H,1-2,10-11,14H2,3-4H3
InChIKeyBBFGZVTYIWCWFG-UHFFFAOYSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.94
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate (CID 134937108) is chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate is C=CCC1=C(C)C(Sc2ccccc2)(C(=O)OCCl)C(C)=C(CC=C)C1=O.
What is the InChIKey of chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is BBFGZVTYIWCWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO3S/c1-5-10-18-15(3)22(21(25)26-14-23,27-17-12-8-7-9-13-17)16(4)19(11-6-2)20(18)24/h5-9,12-13H,1-2,10-11,14H2,3-4H3.
What are the key properties of chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 402.94 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134937108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).