1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid

C16H22O4S — CID 117495385

IUPAC1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(SC(C)C)cc(OC)c1C1(C(=O)O)CCC1
InChIInChI=1S/C16H22O4S/c1-10(2)21-11-8-12(19-3)14(13(9-11)20-4)16(15(17)18)6-5-7-16/h8-10H,5-7H2,1-4H3,(H,17,18)
InChIKeySCLFSGXDLKXLFB-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.71
Rot. Bonds6

About 1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid

1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117495385) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117495385
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(SC(C)C)cc(OC)c1C1(C(=O)O)CCC1
InChIInChI=1S/C16H22O4S/c1-10(2)21-11-8-12(19-3)14(13(9-11)20-4)16(15(17)18)6-5-7-16/h8-10H,5-7H2,1-4H3,(H,17,18)
InChIKeySCLFSGXDLKXLFB-UHFFFAOYSA-N
XLogP3.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344763
1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388593
1-(2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 84787409
1-(2-chloro-4,6-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458267
1-[4-fluoro-2-methoxy-6-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117424259
1-(2-methoxy-6-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 117378944
1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117384290
1-(4-fluoro-2-hydroxy-6-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117424298
1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383748
1-(2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344776
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117458250

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid (CID 117495385) is 1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid is COc1cc(SC(C)C)cc(OC)c1C1(C(=O)O)CCC1.
What is the InChIKey of 1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is SCLFSGXDLKXLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-10(2)21-11-8-12(19-3)14(13(9-11)20-4)16(15(17)18)6-5-7-16/h8-10H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid?
1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxy-4-propan-2-ylsulfanylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117495385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).