3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine

C15H20ClNO2S — CID 61058760

IUPAC3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine
SMILESO=S1(=O)CCC(CNC2CC(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C15H20ClNO2S/c16-14-3-1-12(2-4-14)13-7-15(8-13)17-9-11-5-6-20(18,19)10-11/h1-4,11,13,15,17H,5-10H2
InChIKeyVRZFOMZZZUHALT-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.61
Rot. Bonds4

About 3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine

3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine (PubChem CID 61058760) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine
PubChem CID61058760
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine
SMILESO=S1(=O)CCC(CNC2CC(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C15H20ClNO2S/c16-14-3-1-12(2-4-14)13-7-15(8-13)17-9-11-5-6-20(18,19)10-11/h1-4,11,13,15,17H,5-10H2
InChIKeyVRZFOMZZZUHALT-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 54915142
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
2-[[3-(4-chlorophenyl)cyclobutyl]amino]acetic acid
CID 43635160
[4-[[[3-(4-chlorophenyl)cyclobutyl]amino]methyl]phenyl]methanol
CID 107229852
4-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]cyclohexan-1-amine
CID 60733471
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 47171265
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-chlorophenyl)cyclobutan-1-amine
CID 60816001
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 54915639

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine (CID 61058760) is 3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine is O=S1(=O)CCC(CNC2CC(c3ccc(Cl)cc3)C2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine?
The InChIKey is VRZFOMZZZUHALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c16-14-3-1-12(2-4-14)13-7-15(8-13)17-9-11-5-6-20(18,19)10-11/h1-4,11,13,15,17H,5-10H2.
What are the key properties of 3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine?
3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine has a molecular weight of 313.85 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 61058760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).