6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C10H14O2S — CID 70067342

IUPAC6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCSC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C10H14O2S/c1-3-13-10(2)7-5-4-6-8(10)9(11)12/h4-8H,3H2,1-2H3,(H,11,12)
InChIKeySZESNQAWQGGDMJ-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.33
Rot. Bonds3

About 6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70067342) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70067342
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCSC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C10H14O2S/c1-3-13-10(2)7-5-4-6-8(10)9(11)12/h4-8H,3H2,1-2H3,(H,11,12)
InChIKeySZESNQAWQGGDMJ-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70068567
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
6-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylic acid
CID 69362107
1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 157098442
methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
CID 150111454
1-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22292283
1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 67747019
6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid
CID 150519078
6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 135331838
1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174570094
6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 66855480

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 70067342) is 6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CCSC1(C)C=CC=CC1C(=O)O.
What is the InChIKey of 6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SZESNQAWQGGDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-3-13-10(2)7-5-4-6-8(10)9(11)12/h4-8H,3H2,1-2H3,(H,11,12).
What are the key properties of 6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 198.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70067342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).