N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine

C12H23NO2S — CID 65194993

IUPACN-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(C2CCS(=O)(=O)C2)CCC1
InChIInChI=1S/C12H23NO2S/c1-2-7-13-10-12(5-3-6-12)11-4-8-16(14,15)9-11/h11,13H,2-10H2,1H3
InChIKeyCZVCJRWIDZTPQD-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.59
Rot. Bonds5

About N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine

N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine (PubChem CID 65194993) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine
PubChem CID65194993
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(C2CCS(=O)(=O)C2)CCC1
InChIInChI=1S/C12H23NO2S/c1-2-7-13-10-12(5-3-6-12)11-4-8-16(14,15)9-11/h11,13H,2-10H2,1H3
InChIKeyCZVCJRWIDZTPQD-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-2-amine
CID 65194272
N-[(1-cycloheptylcyclohexyl)methyl]propan-1-amine
CID 82933014
N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine
CID 62907476
N-[(4-cycloheptyloxan-4-yl)methyl]propan-1-amine
CID 82933709
3-(3-butylazetidin-3-yl)thiolane 1,1-dioxide
CID 79451711
N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine
CID 66024668
N-[(1-cyclopentylcyclohexyl)methyl]ethanamine
CID 82932904
N-[[1-(trimethylsilylmethyl)cyclopentyl]methyl]propan-1-amine
CID 106323454
N-[[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 102886553
3-[3-(ethoxymethyl)azetidin-3-yl]thiolane 1,1-dioxide
CID 103985370
N-[[2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]ethanamine
CID 104509669
1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine
CID 80603828

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine (CID 65194993) is N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine is CCCNCC1(C2CCS(=O)(=O)C2)CCC1.
What is the InChIKey of N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine?
The InChIKey is CZVCJRWIDZTPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-7-13-10-12(5-3-6-12)11-4-8-16(14,15)9-11/h11,13H,2-10H2,1H3.
What are the key properties of N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine?
N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine has a molecular weight of 245.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine is sourced from PubChem (CID 65194993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).