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

C23H34ClNO2S — CID 10002439

IUPACS-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)CCC1(C(=O)Nc2cc(Cl)ccc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H34ClNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-15-17(24)9-10-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26)
InChIKeyTURBPAKUUPDMHO-UHFFFAOYSA-N
MW424.05 g/mol
LogP7.33
Rot. Bonds6

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

S-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (PubChem CID 10002439) has the molecular formula C23H34ClNO2S and a molecular weight of 424.05 g/mol. Its IUPAC name is S-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
PubChem CID10002439
Molecular FormulaC23H34ClNO2S
Molecular Weight424.05 g/mol
Exact Mass423.20
IUPAC NameS-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)CCC1(C(=O)Nc2cc(Cl)ccc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H34ClNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-15-17(24)9-10-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26)
InChIKeyTURBPAKUUPDMHO-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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Related Compounds

Dalcetrapib
CID 6918540
S-[2-[[1-(3-ethylpentan-2-yl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
CID 57519513
N-[5-chloro-2-(phenylsulfanyl)phenyl]-2-phenylacetamide
CID 2480386
2,2-Dimethyl-thiopropionic acid S-(4,5-dichloro-2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CID 6918766
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate
CID 10044138
2,2-Dimethyl-thiopropionic acid S-(5-chloro-2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CID 10432438
2-(4-chlorophenyl)-N-(2-phenylsulfanylphenyl)acetamide
CID 2225862
2,2-Dimethyl-thiopropionic acid S-{2-[(1-methyl-cyclohexanecarbonyl)-amino]-phenyl} ester
CID 10088215
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
CID 10319013
2,2-Dimethyl-thiopropionic acid S-(4-fluoro-2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CID 10319242
2,2-Dimethyl-thiopropionic acid S-(2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CID 10430444
1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 10568674

Frequently Asked Questions

What is the IUPAC name of S-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (CID 10002439) is S-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is CC(C)CCC1(C(=O)Nc2cc(Cl)ccc2SC(=O)C(C)(C)C)CCCCC1.
What is the InChIKey of S-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The InChIKey is TURBPAKUUPDMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-15-17(24)9-10-19(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-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
S-[4-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-[4-chloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 10002439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).