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

C19H27NO2S — CID 10088215

IUPACS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Sc1ccccc1NC(=O)C1(C)CCCCC1
InChIInChI=1S/C19H27NO2S/c1-18(2,3)17(22)23-15-11-7-6-10-14(15)20-16(21)19(4)12-8-5-9-13-19/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,20,21)
InChIKeyWBCRBXAFIQXPJQ-UHFFFAOYSA-N
MW333.50 g/mol
LogP5.26
Rot. Bonds3

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

S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate (PubChem CID 10088215) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate
PubChem CID10088215
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC NameS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Sc1ccccc1NC(=O)C1(C)CCCCC1
InChIInChI=1S/C19H27NO2S/c1-18(2,3)17(22)23-15-11-7-6-10-14(15)20-16(21)19(4)12-8-5-9-13-19/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,20,21)
InChIKeyWBCRBXAFIQXPJQ-UHFFFAOYSA-N
XLogP5.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 55.26
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-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate (CID 10088215) is S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)Sc1ccccc1NC(=O)C1(C)CCCCC1.
What is the InChIKey of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
The InChIKey is WBCRBXAFIQXPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-18(2,3)17(22)23-15-11-7-6-10-14(15)20-16(21)19(4)12-8-5-9-13-19/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,20,21).
What are the key properties of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate has a molecular weight of 333.50 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 10088215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).