1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid

C11H15NO3S — CID 106432278

IUPAC1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESC#CCSCCNC(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C11H15NO3S/c1-2-7-16-8-6-12-9(13)11(10(14)15)4-3-5-11/h1H,3-8H2,(H,12,13)(H,14,15)
InChIKeyFJTRKLZNKOOPIY-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.72
Rot. Bonds6

About 1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid

1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 106432278) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID106432278
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESC#CCSCCNC(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C11H15NO3S/c1-2-7-16-8-6-12-9(13)11(10(14)15)4-3-5-11/h1H,3-8H2,(H,12,13)(H,14,15)
InChIKeyFJTRKLZNKOOPIY-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-4-methyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexane-1-carboxamide
CID 106427662
3-amino-N-(2-prop-2-ynylsulfanylethyl)oxolane-3-carboxamide
CID 106427849
1-(2-piperidin-1-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 55034653
7-amino-8,8-dimethyl-N-(2-prop-2-ynylsulfanylethyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 106427671
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428536
1-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 62096994
2-piperidin-4-yl-N-(2-prop-2-ynylsulfanylethyl)acetamide
CID 106427974
2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid
CID 106431237
2-piperidin-4-ylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)acetamide
CID 114187551
2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid
CID 106431238
4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106430976

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid (CID 106432278) is 1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid is C#CCSCCNC(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is FJTRKLZNKOOPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-2-7-16-8-6-12-9(13)11(10(14)15)4-3-5-11/h1H,3-8H2,(H,12,13)(H,14,15).
What are the key properties of 1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid?
1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 241.31 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 106432278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).