chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate

C18H19ClO3S — CID 134936574

IUPACchloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1=C(C)C(Sc2ccccc2)(C(=O)OCCl)C(C)=C(C)C1=O
InChIInChI=1S/C18H19ClO3S/c1-11-13(3)18(17(21)22-10-19,14(4)12(2)16(11)20)23-15-8-6-5-7-9-15/h5-9H,10H2,1-4H3
InChIKeyWOPZXBRAUMXDPN-UHFFFAOYSA-N
MW350.87 g/mol
LogP4.51
Rot. Bonds4

About chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate

chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 134936574) has the molecular formula C18H19ClO3S and a molecular weight of 350.87 g/mol. Its IUPAC name is chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namechloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
PubChem CID134936574
Molecular FormulaC18H19ClO3S
Molecular Weight350.87 g/mol
Exact Mass350.07
IUPAC Namechloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1=C(C)C(Sc2ccccc2)(C(=O)OCCl)C(C)=C(C)C1=O
InChIInChI=1S/C18H19ClO3S/c1-11-13(3)18(17(21)22-10-19,14(4)12(2)16(11)20)23-15-8-6-5-7-9-15/h5-9H,10H2,1-4H3
InChIKeyWOPZXBRAUMXDPN-UHFFFAOYSA-N
XLogP4.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 54.51
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 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate (CID 134936574) is chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate is CC1=C(C)C(Sc2ccccc2)(C(=O)OCCl)C(C)=C(C)C1=O.
What is the InChIKey of chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is WOPZXBRAUMXDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3S/c1-11-13(3)18(17(21)22-10-19,14(4)12(2)16(11)20)23-15-8-6-5-7-9-15/h5-9H,10H2,1-4H3.
What are the key properties of chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 350.87 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134936574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).