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

C23H35NO2S — CID 10430444

IUPACS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H35NO2S/c1-17(2)13-16-23(14-9-6-10-15-23)20(25)24-18-11-7-8-12-19(18)27-21(26)22(3,4)5/h7-8,11-12,17H,6,9-10,13-16H2,1-5H3,(H,24,25)
InChIKeyWIDPRMXSHTWZFE-UHFFFAOYSA-N
MW389.61 g/mol
LogP6.68
Rot. Bonds6

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

S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (PubChem CID 10430444) has the molecular formula C23H35NO2S and a molecular weight of 389.61 g/mol. Its IUPAC name is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
PubChem CID10430444
Molecular FormulaC23H35NO2S
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H35NO2S/c1-17(2)13-16-23(14-9-6-10-15-23)20(25)24-18-11-7-8-12-19(18)27-21(26)22(3,4)5/h7-8,11-12,17H,6,9-10,13-16H2,1-5H3,(H,24,25)
InChIKeyWIDPRMXSHTWZFE-UHFFFAOYSA-N
XLogP6.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 56.68
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-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (CID 10430444) is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is CC(C)CCC1(C(=O)Nc2ccccc2SC(=O)C(C)(C)C)CCCCC1.
What is the InChIKey of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The InChIKey is WIDPRMXSHTWZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2S/c1-17(2)13-16-23(14-9-6-10-15-23)20(25)24-18-11-7-8-12-19(18)27-21(26)22(3,4)5/h7-8,11-12,17H,6,9-10,13-16H2,1-5H3,(H,24,25).
What are the key properties of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate has a molecular weight of 389.61 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 10430444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).