1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid

C10H18O2S — CID 22660099

IUPAC1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid
SMILESCSCCCCC1(C(=O)O)CCC1
InChIInChI=1S/C10H18O2S/c1-13-8-3-2-5-10(9(11)12)6-4-7-10/h2-8H2,1H3,(H,11,12)
InChIKeyVNBMMWCQTPSSIK-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.77
Rot. Bonds6

About 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid

1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid (PubChem CID 22660099) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid
PubChem CID22660099
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid
SMILESCSCCCCC1(C(=O)O)CCC1
InChIInChI=1S/C10H18O2S/c1-13-8-3-2-5-10(9(11)12)6-4-7-10/h2-8H2,1H3,(H,11,12)
InChIKeyVNBMMWCQTPSSIK-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylsulfanylbutyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid (CID 22660099) is 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid is CSCCCCC1(C(=O)O)CCC1.
What is the InChIKey of 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid?
The InChIKey is VNBMMWCQTPSSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-13-8-3-2-5-10(9(11)12)6-4-7-10/h2-8H2,1H3,(H,11,12).
What are the key properties of 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid?
1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid has a molecular weight of 202.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 22660099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).