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

C23H35NO2S — CID 6918540

IUPACS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
InChIInChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
InChIKeyYZQLWPMZQVHJED-UHFFFAOYSA-N
MW389.61 g/mol
LogP6.68
Rot. Bonds8

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

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate (PubChem CID 6918540) has the molecular formula C23H35NO2S and a molecular weight of 389.61 g/mol. Its IUPAC name is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
PubChem CID6918540
Molecular FormulaC23H35NO2S
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
InChIInChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
InChIKeyYZQLWPMZQVHJED-UHFFFAOYSA-N
XLogP6.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

CID 389490
CID 389490
CID 6918816
CID 6918816
CID 971362
CID 971362
CID 2118495
CID 2118495
CID 57519513
CID 57519513
CID 881352
CID 881352
CID 900782
CID 900782
CID 7311893
CID 7311893
CID 11839497
CID 11839497
CID 10044138
CID 10044138
CID 10062888
CID 10062888
CID 10432438
CID 10432438

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate?
The IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate (CID 6918540) is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate is CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1.
What is the InChIKey of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate?
The InChIKey is YZQLWPMZQVHJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26).
What are the key properties of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate?
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate has a molecular weight of 389.61 g/mol, XLogP of 6.68, 8 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-methylpropanethioate is sourced from PubChem (CID 6918540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).