chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate

C16H15ClO3S — CID 134937445

IUPACchloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1=CC(=O)C=C(C)C1(Sc1ccccc1)C(=O)OCCl
InChIInChI=1S/C16H15ClO3S/c1-11-8-13(18)9-12(2)16(11,15(19)20-10-17)21-14-6-4-3-5-7-14/h3-9H,10H2,1-2H3
InChIKeyFXFHALFHCJYVIW-UHFFFAOYSA-N
MW322.81 g/mol
LogP3.73
Rot. Bonds4

About chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate

chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 134937445) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namechloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
PubChem CID134937445
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Namechloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1=CC(=O)C=C(C)C1(Sc1ccccc1)C(=O)OCCl
InChIInChI=1S/C16H15ClO3S/c1-11-8-13(18)9-12(2)16(11,15(19)20-10-17)21-14-6-4-3-5-7-14/h3-9H,10H2,1-2H3
InChIKeyFXFHALFHCJYVIW-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate (CID 134937445) is chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate is CC1=CC(=O)C=C(C)C1(Sc1ccccc1)C(=O)OCCl.
What is the InChIKey of chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is FXFHALFHCJYVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-11-8-13(18)9-12(2)16(11,15(19)20-10-17)21-14-6-4-3-5-7-14/h3-9H,10H2,1-2H3.
What are the key properties of chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 322.81 g/mol, XLogP of 3.73, 4 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-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134937445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).