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

C22H33NO3S — CID 10069044

IUPACS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)COC)CCCCC1
InChIInChI=1S/C22H33NO3S/c1-4-17(5-2)15-22(13-9-6-10-14-22)21(25)23-18-11-7-8-12-19(18)27-20(24)16-26-3/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H,23,25)
InChIKeyAFVJGCXNVCMGBC-UHFFFAOYSA-N
MW391.58 g/mol
LogP5.67
Rot. Bonds9

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

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate (PubChem CID 10069044) has the molecular formula C22H33NO3S and a molecular weight of 391.58 g/mol. Its IUPAC name is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate
PubChem CID10069044
Molecular FormulaC22H33NO3S
Molecular Weight391.58 g/mol
Exact Mass391.22
IUPAC NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)COC)CCCCC1
InChIInChI=1S/C22H33NO3S/c1-4-17(5-2)15-22(13-9-6-10-14-22)21(25)23-18-11-7-8-12-19(18)27-20(24)16-26-3/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H,23,25)
InChIKeyAFVJGCXNVCMGBC-UHFFFAOYSA-N
XLogP5.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyethanethioate?
The IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate (CID 10069044) is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate.
What is the SMILES notation for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate?
The canonical SMILES for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate is CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)COC)CCCCC1.
What is the InChIKey of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate?
The InChIKey is AFVJGCXNVCMGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3S/c1-4-17(5-2)15-22(13-9-6-10-14-22)21(25)23-18-11-7-8-12-19(18)27-20(24)16-26-3/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H,23,25).
What are the key properties of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate?
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate has a molecular weight of 391.58 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate is sourced from PubChem (CID 10069044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).