N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine

C13H19NO3S — CID 81375776

IUPACN-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1cccc([C@@H](C)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO3S/c1-10(11-4-3-5-13(8-11)17-2)14-12-6-7-18(15,16)9-12/h3-5,8,10,12,14H,6-7,9H2,1-2H3/t10-,12?/m1/s1
InChIKeyNELZPHWYKBJSIR-RWANSRKNSA-N
MW269.37 g/mol
LogP1.53
Rot. Bonds4

About N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine

N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 81375776) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID81375776
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1cccc([C@@H](C)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO3S/c1-10(11-4-3-5-13(8-11)17-2)14-12-6-7-18(15,16)9-12/h3-5,8,10,12,14H,6-7,9H2,1-2H3/t10-,12?/m1/s1
InChIKeyNELZPHWYKBJSIR-RWANSRKNSA-N
XLogP1.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol
CID 43190984
N-[(1R)-1-(3-methoxyphenyl)ethyl]oxan-4-amine
CID 81376724
N-[1-(3-methoxyphenyl)ethyl]thian-4-amine
CID 54863730
N-[(1R)-1-(3-methoxyphenyl)ethyl]oxetan-3-amine
CID 81375713
N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43082206
4-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 81376641
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81381818
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-propylcyclohexan-1-amine
CID 81375811
N-[1-(3-methoxyphenyl)ethyl]oxan-3-amine
CID 55188770
N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine
CID 103982575
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrolidin-3-amine
CID 81376076

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 81375776) is N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine is COc1cccc([C@@H](C)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is NELZPHWYKBJSIR-RWANSRKNSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10(11-4-3-5-13(8-11)17-2)14-12-6-7-18(15,16)9-12/h3-5,8,10,12,14H,6-7,9H2,1-2H3/t10-,12?/m1/s1.
What are the key properties of N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 269.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 81375776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).