1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid

C11H20O4S2 — CID 59072626

IUPAC1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
SMILESCSCS(=O)(=O)CCCCC1(C(=O)O)CCC1
InChIInChI=1S/C11H20O4S2/c1-16-9-17(14,15)8-3-2-5-11(10(12)13)6-4-7-11/h2-9H2,1H3,(H,12,13)
InChIKeyJGQQNXBFKQEPGG-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.15
Rot. Bonds8

About 1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid

1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid (PubChem CID 59072626) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
PubChem CID59072626
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
SMILESCSCS(=O)(=O)CCCCC1(C(=O)O)CCC1
InChIInChI=1S/C11H20O4S2/c1-16-9-17(14,15)8-3-2-5-11(10(12)13)6-4-7-11/h2-9H2,1H3,(H,12,13)
InChIKeyJGQQNXBFKQEPGG-UHFFFAOYSA-N
XLogP2.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid (CID 59072626) is 1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid is CSCS(=O)(=O)CCCCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid?
The InChIKey is JGQQNXBFKQEPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-16-9-17(14,15)8-3-2-5-11(10(12)13)6-4-7-11/h2-9H2,1H3,(H,12,13).
What are the key properties of 1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid?
1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid has a molecular weight of 280.41 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 59072626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).