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

C24H37NO2S — CID 10319013

IUPACS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C24H37NO2S/c1-6-18(7-2)17-24(15-11-8-12-16-24)21(26)25-19-13-9-10-14-20(19)28-22(27)23(3,4)5/h9-10,13-14,18H,6-8,11-12,15-17H2,1-5H3,(H,25,26)
InChIKeyMJLUTSZKWAWVAY-UHFFFAOYSA-N
MW403.63 g/mol
LogP7.07
Rot. Bonds7

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

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (PubChem CID 10319013) has the molecular formula C24H37NO2S and a molecular weight of 403.63 g/mol. Its IUPAC name is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
PubChem CID10319013
Molecular FormulaC24H37NO2S
Molecular Weight403.63 g/mol
Exact Mass403.25
IUPAC NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C24H37NO2S/c1-6-18(7-2)17-24(15-11-8-12-16-24)21(26)25-19-13-9-10-14-20(19)28-22(27)23(3,4)5/h9-10,13-14,18H,6-8,11-12,15-17H2,1-5H3,(H,25,26)
InChIKeyMJLUTSZKWAWVAY-UHFFFAOYSA-N
XLogP7.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 57.07
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-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (CID 10319013) is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)(C)C)CCCCC1.
What is the InChIKey of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The InChIKey is MJLUTSZKWAWVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO2S/c1-6-18(7-2)17-24(15-11-8-12-16-24)21(26)25-19-13-9-10-14-20(19)28-22(27)23(3,4)5/h9-10,13-14,18H,6-8,11-12,15-17H2,1-5H3,(H,25,26).
What are the key properties of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate has a molecular weight of 403.63 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 10319013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).