4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid

C12H18N2O2S3 — CID 113298850

IUPAC4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Sc2nnc(SC)s2)C1
InChIInChI=1S/C12H18N2O2S3/c1-3-7-4-5-8(10(15)16)9(6-7)18-12-14-13-11(17-2)19-12/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyJNMAONJKCXTZFJ-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.63
Rot. Bonds5

About 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid

4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid (PubChem CID 113298850) has the molecular formula C12H18N2O2S3 and a molecular weight of 318.49 g/mol. Its IUPAC name is 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
PubChem CID113298850
Molecular FormulaC12H18N2O2S3
Molecular Weight318.49 g/mol
Exact Mass318.05
IUPAC Name4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Sc2nnc(SC)s2)C1
InChIInChI=1S/C12H18N2O2S3/c1-3-7-4-5-8(10(15)16)9(6-7)18-12-14-13-11(17-2)19-12/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyJNMAONJKCXTZFJ-UHFFFAOYSA-N
XLogP3.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529477
4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 107782746
2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529645
4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63099271
2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-amine
CID 115384136
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid
CID 63097731
2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63529638
2-cyclopentylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
CID 131208793
4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid
CID 63098068
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one
CID 115279632
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 115383458
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753125

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid (CID 113298850) is 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(Sc2nnc(SC)s2)C1.
What is the InChIKey of 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The InChIKey is JNMAONJKCXTZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S3/c1-3-7-4-5-8(10(15)16)9(6-7)18-12-14-13-11(17-2)19-12/h7-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid has a molecular weight of 318.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113298850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).