methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate

C24H21ClO2S — CID 10905659

IUPACmethyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2cccc(Cl)c2)c2c1-c1ccccc1CCC2
InChIInChI=1S/C24H21ClO2S/c1-27-24(26)23-21(28-2)14-20(16-9-5-10-17(25)13-16)19-12-6-8-15-7-3-4-11-18(15)22(19)23/h3-5,7,9-11,13-14H,6,8,12H2,1-2H3
InChIKeyZXONTDNDMVMXNM-UHFFFAOYSA-N
MW408.95 g/mol
LogP6.67
Rot. Bonds3

About methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate

methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate (PubChem CID 10905659) has the molecular formula C24H21ClO2S and a molecular weight of 408.95 g/mol. Its IUPAC name is methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate
PubChem CID10905659
Molecular FormulaC24H21ClO2S
Molecular Weight408.95 g/mol
Exact Mass408.10
IUPAC Namemethyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2cccc(Cl)c2)c2c1-c1ccccc1CCC2
InChIInChI=1S/C24H21ClO2S/c1-27-24(26)23-21(28-2)14-20(16-9-5-10-17(25)13-16)19-12-6-8-15-7-3-4-11-18(15)22(19)23/h3-5,7,9-11,13-14H,6,8,12H2,1-2H3
InChIKeyZXONTDNDMVMXNM-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate?
The IUPAC name of methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate (CID 10905659) is methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate.
What is the SMILES notation for methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate?
The canonical SMILES for methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate is COC(=O)c1c(SC)cc(-c2cccc(Cl)c2)c2c1-c1ccccc1CCC2.
What is the InChIKey of methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate?
The InChIKey is ZXONTDNDMVMXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClO2S/c1-27-24(26)23-21(28-2)14-20(16-9-5-10-17(25)13-16)19-12-6-8-15-7-3-4-11-18(15)22(19)23/h3-5,7,9-11,13-14H,6,8,12H2,1-2H3.
What are the key properties of methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate?
methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate has a molecular weight of 408.95 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-chlorophenyl)-4-methylsulfanyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-3-carboxylate is sourced from PubChem (CID 10905659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).