1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide

C12H19NOS — CID 88849022

IUPAC1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide
SMILESC#CCCC1(C(=O)NCCSC)CCC1
InChIInChI=1S/C12H19NOS/c1-3-4-6-12(7-5-8-12)11(14)13-9-10-15-2/h1H,4-10H2,2H3,(H,13,14)
InChIKeyQPZFMSUACRRNEZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.05
Rot. Bonds6

About 1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide

1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide (PubChem CID 88849022) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide
PubChem CID88849022
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide
SMILESC#CCCC1(C(=O)NCCSC)CCC1
InChIInChI=1S/C12H19NOS/c1-3-4-6-12(7-5-8-12)11(14)13-9-10-15-2/h1H,4-10H2,2H3,(H,13,14)
InChIKeyQPZFMSUACRRNEZ-UHFFFAOYSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(2-methylsulfanylethyl)cyclopropane-1-carboxamide
CID 65457024
1-cyano-N-(2-methylsulfanylethyl)cyclohexane-1-carboxamide
CID 61461120
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide
CID 167784530
1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 106432278
N-but-3-ynyl-2-methylpiperidine-2-carboxamide
CID 104596852
N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide
CID 105056307
3-methylsulfanyl-N-pent-4-ynylpropanamide
CID 103708752
N-(2-aminoethyl)-1-(2-methoxyethyl)cyclobutane-1-carboxamide;hydrochloride
CID 119384705
1-(aminomethyl)-4-methyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexane-1-carboxamide
CID 106427662
1-(aminomethyl)-N-[2-(2-methylpropanoylamino)ethyl]cyclobutane-1-carboxamide
CID 115448338
N-hex-5-ynyl-3-methylsulfanylpropanamide
CID 103757804
2-(1-aminocyclopentyl)-N-(2-methylsulfanylethyl)acetamide
CID 64679274

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide (CID 88849022) is 1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide is C#CCCC1(C(=O)NCCSC)CCC1.
What is the InChIKey of 1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide?
The InChIKey is QPZFMSUACRRNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-4-6-12(7-5-8-12)11(14)13-9-10-15-2/h1H,4-10H2,2H3,(H,13,14).
What are the key properties of 1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide?
1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide has a molecular weight of 225.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 88849022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).