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

C23H34ClNO2S — CID 10432438

IUPACS-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)CCC1(C(=O)Nc2ccc(Cl)cc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H34ClNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-10-9-17(24)15-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26)
InChIKeyPPLIUJAXWQFCOC-UHFFFAOYSA-N
MW424.05 g/mol
LogP7.33
Rot. Bonds6

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

S-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (PubChem CID 10432438) has the molecular formula C23H34ClNO2S and a molecular weight of 424.05 g/mol. Its IUPAC name is S-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
PubChem CID10432438
Molecular FormulaC23H34ClNO2S
Molecular Weight424.05 g/mol
Exact Mass423.20
IUPAC NameS-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)CCC1(C(=O)Nc2ccc(Cl)cc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H34ClNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-10-9-17(24)15-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26)
InChIKeyPPLIUJAXWQFCOC-UHFFFAOYSA-N
XLogP7.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.05
LogP ≤ 57.33
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-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (CID 10432438) is S-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is CC(C)CCC1(C(=O)Nc2ccc(Cl)cc2SC(=O)C(C)(C)C)CCCCC1.
What is the InChIKey of S-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The InChIKey is PPLIUJAXWQFCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-10-9-17(24)15-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26).
What are the key properties of S-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
S-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate has a molecular weight of 424.05 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 10432438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).