1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid

C13H24OS — CID 123653891

IUPAC1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid
SMILESCCC(CC)CC1(C(=O)S)CCCCC1
InChIInChI=1S/C13H24OS/c1-3-11(4-2)10-13(12(14)15)8-6-5-7-9-13/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyGATISQCJLHDFQR-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.22
Rot. Bonds5

About 1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid

1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid (PubChem CID 123653891) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid.

Molecular Properties

Compound Name1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid
PubChem CID123653891
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid
SMILESCCC(CC)CC1(C(=O)S)CCCCC1
InChIInChI=1S/C13H24OS/c1-3-11(4-2)10-13(12(14)15)8-6-5-7-9-13/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyGATISQCJLHDFQR-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2-ethylbutyl)cyclohexyl]methanol
CID 82934579
potassium;bis(1-(2-ethyldodecyl)cyclotridecane-1-carboxylate);rubidium(1+)
CID 20510723
2-methyl-1-[1-(2-methylpropyl)cyclohexyl]propan-1-one
CID 58210371
1-(2-ethylbutyl)-4-methylcyclohexane-1-carboxylic acid
CID 82935062
ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile
CID 144507153
1-propylcyclooctane-1-carboxylic acid
CID 80611944
1-(bromomethyl)-1-(2-ethylbutyl)cyclohexane
CID 82935181
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate
CID 142965894
1-[2-[ethyl(2-ethylbutyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43588235
S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate
CID 157024537
1-(2-ethylbutyl)-2,2-dimethylcyclohexan-1-ol
CID 82929225
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate
CID 25059994

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid?
The IUPAC name of 1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid (CID 123653891) is 1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid.
What is the SMILES notation for 1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid?
The canonical SMILES for 1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid is CCC(CC)CC1(C(=O)S)CCCCC1.
What is the InChIKey of 1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid?
The InChIKey is GATISQCJLHDFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-3-11(4-2)10-13(12(14)15)8-6-5-7-9-13/h11H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid?
1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid has a molecular weight of 228.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid is sourced from PubChem (CID 123653891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).