1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid

C13H14O4S — CID 117419709

IUPAC1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
SMILESCSc1c(C2(C(=O)O)CCC2)ccc2c1OCO2
InChIInChI=1S/C13H14O4S/c1-18-11-8(13(12(14)15)5-2-6-13)3-4-9-10(11)17-7-16-9/h3-4H,2,5-7H2,1H3,(H,14,15)
InChIKeyPIMZXNSOSPQTOW-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.64
Rot. Bonds3

About 1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid

1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 117419709) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
PubChem CID117419709
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
SMILESCSc1c(C2(C(=O)O)CCC2)ccc2c1OCO2
InChIInChI=1S/C13H14O4S/c1-18-11-8(13(12(14)15)5-2-6-13)3-4-9-10(11)17-7-16-9/h3-4H,2,5-7H2,1H3,(H,14,15)
InChIKeyPIMZXNSOSPQTOW-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117373358
[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117448417
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117410209
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442436
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117409795
1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117395420
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile
CID 117283483
1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid
CID 117498058
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid (CID 117419709) is 1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid is CSc1c(C2(C(=O)O)CCC2)ccc2c1OCO2.
What is the InChIKey of 1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is PIMZXNSOSPQTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-18-11-8(13(12(14)15)5-2-6-13)3-4-9-10(11)17-7-16-9/h3-4H,2,5-7H2,1H3,(H,14,15).
What are the key properties of 1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117419709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).