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

C21H31NO2S — CID 87120978

IUPACS-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate
SMILESCCC(CC)CN(C(=O)C1CCCCC1)c1ccccc1SC(C)=O
InChIInChI=1S/C21H31NO2S/c1-4-17(5-2)15-22(21(24)18-11-7-6-8-12-18)19-13-9-10-14-20(19)25-16(3)23/h9-10,13-14,17-18H,4-8,11-12,15H2,1-3H3
InChIKeyVEYMFZINBUSOSY-UHFFFAOYSA-N
MW361.55 g/mol
LogP5.67
Rot. Bonds7

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

S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate (PubChem CID 87120978) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate
PubChem CID87120978
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC NameS-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate
SMILESCCC(CC)CN(C(=O)C1CCCCC1)c1ccccc1SC(C)=O
InChIInChI=1S/C21H31NO2S/c1-4-17(5-2)15-22(21(24)18-11-7-6-8-12-18)19-13-9-10-14-20(19)25-16(3)23/h9-10,13-14,17-18H,4-8,11-12,15H2,1-3H3
InChIKeyVEYMFZINBUSOSY-UHFFFAOYSA-N
XLogP5.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
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-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate?
The IUPAC name of S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate (CID 87120978) is S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate.
What is the SMILES notation for S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate?
The canonical SMILES for S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate is CCC(CC)CN(C(=O)C1CCCCC1)c1ccccc1SC(C)=O.
What is the InChIKey of S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate?
The InChIKey is VEYMFZINBUSOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-4-17(5-2)15-22(21(24)18-11-7-6-8-12-18)19-13-9-10-14-20(19)25-16(3)23/h9-10,13-14,17-18H,4-8,11-12,15H2,1-3H3.
What are the key properties of S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate?
S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate has a molecular weight of 361.55 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate is sourced from PubChem (CID 87120978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).