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

C21H31NO2S — CID 10044138

IUPACS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(C)=O)CCCCC1
InChIInChI=1S/C21H31NO2S/c1-4-17(5-2)15-21(13-9-6-10-14-21)20(24)22-18-11-7-8-12-19(18)25-16(3)23/h7-8,11-12,17H,4-6,9-10,13-15H2,1-3H3,(H,22,24)
InChIKeyCCSJXVJLCREWRO-UHFFFAOYSA-N
MW361.55 g/mol
LogP6.04
Rot. Bonds7

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

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate (PubChem CID 10044138) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate
PubChem CID10044138
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(C)=O)CCCCC1
InChIInChI=1S/C21H31NO2S/c1-4-17(5-2)15-21(13-9-6-10-14-21)20(24)22-18-11-7-8-12-19(18)25-16(3)23/h7-8,11-12,17H,4-6,9-10,13-15H2,1-3H3,(H,22,24)
InChIKeyCCSJXVJLCREWRO-UHFFFAOYSA-N
XLogP6.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 56.04
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] ethanethioate?
The IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate (CID 10044138) is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate.
What is the SMILES notation for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate?
The canonical SMILES for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate is CCC(CC)CC1(C(=O)Nc2ccccc2SC(C)=O)CCCCC1.
What is the InChIKey of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate?
The InChIKey is CCSJXVJLCREWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-4-17(5-2)15-21(13-9-6-10-14-21)20(24)22-18-11-7-8-12-19(18)25-16(3)23/h7-8,11-12,17H,4-6,9-10,13-15H2,1-3H3,(H,22,24).
What are the key properties of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate?
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate has a molecular weight of 361.55 g/mol, XLogP of 6.04, 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] ethanethioate is sourced from PubChem (CID 10044138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).