N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine

C16H23NO3S — CID 43679926

IUPACN-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccccc1C1CC(NC2(C)CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H23NO3S/c1-16(7-8-21(18,19)11-16)17-13-9-12(10-13)14-5-3-4-6-15(14)20-2/h3-6,12-13,17H,7-11H2,1-2H3
InChIKeyJSETVECBBNDKMZ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.11
Rot. Bonds4

About N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43679926) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43679926
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccccc1C1CC(NC2(C)CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H23NO3S/c1-16(7-8-21(18,19)11-16)17-13-9-12(10-13)14-5-3-4-6-15(14)20-2/h3-6,12-13,17H,7-11H2,1-2H3
InChIKeyJSETVECBBNDKMZ-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 43679926) is N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine is COc1ccccc1C1CC(NC2(C)CCS(=O)(=O)C2)C1.
What is the InChIKey of N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is JSETVECBBNDKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(7-8-21(18,19)11-16)17-13-9-12(10-13)14-5-3-4-6-15(14)20-2/h3-6,12-13,17H,7-11H2,1-2H3.
What are the key properties of N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 309.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43679926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).