S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate

C23H33Cl2NO2S — CID 6918766

IUPACS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)CCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H33Cl2NO2S/c1-15(2)9-12-23(10-7-6-8-11-23)20(27)26-18-13-16(24)17(25)14-19(18)29-21(28)22(3,4)5/h13-15H,6-12H2,1-5H3,(H,26,27)
InChIKeyLSJSNHMUBPMISY-UHFFFAOYSA-N
MW458.50 g/mol
LogP7.98
Rot. Bonds6

About S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate

S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (PubChem CID 6918766) has the molecular formula C23H33Cl2NO2S and a molecular weight of 458.50 g/mol. Its IUPAC name is S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
PubChem CID6918766
Molecular FormulaC23H33Cl2NO2S
Molecular Weight458.50 g/mol
Exact Mass457.16
IUPAC NameS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)CCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H33Cl2NO2S/c1-15(2)9-12-23(10-7-6-8-11-23)20(27)26-18-13-16(24)17(25)14-19(18)29-21(28)22(3,4)5/h13-15H,6-12H2,1-5H3,(H,26,27)
InChIKeyLSJSNHMUBPMISY-UHFFFAOYSA-N
XLogP7.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (CID 6918766) is S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is CC(C)CCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)C(C)(C)C)CCCCC1.
What is the InChIKey of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The InChIKey is LSJSNHMUBPMISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2NO2S/c1-15(2)9-12-23(10-7-6-8-11-23)20(27)26-18-13-16(24)17(25)14-19(18)29-21(28)22(3,4)5/h13-15H,6-12H2,1-5H3,(H,26,27).
What are the key properties of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate has a molecular weight of 458.50 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 6918766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).