N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline

C13H19NO3S — CID 51566844

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NC[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19NO3S/c1-2-17-13-5-3-12(4-6-13)14-9-11-7-8-18(15,16)10-11/h3-6,11,14H,2,7-10H2,1H3/t11-/m1/s1
InChIKeySFOFBVJUHLSHGY-LLVKDONJSA-N
MW269.37 g/mol
LogP1.93
Rot. Bonds5

About N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline (PubChem CID 51566844) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline
PubChem CID51566844
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NC[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19NO3S/c1-2-17-13-5-3-12(4-6-13)14-9-11-7-8-18(15,16)10-11/h3-6,11,14H,2,7-10H2,1H3/t11-/m1/s1
InChIKeySFOFBVJUHLSHGY-LLVKDONJSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]methanamine
CID 60733380
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
CID 62132540
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
CID 63671286
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104534160
3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide
CID 81093505
2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80822880
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(2-ethoxyphenoxy)acetamide
CID 94006317
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline (CID 51566844) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline is CCOc1ccc(NC[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline?
The InChIKey is SFOFBVJUHLSHGY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-17-13-5-3-12(4-6-13)14-9-11-7-8-18(15,16)10-11/h3-6,11,14H,2,7-10H2,1H3/t11-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline has a molecular weight of 269.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 51566844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).