1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine

C15H21NO3S — CID 62584532

IUPAC1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine
SMILESC=CCc1ccccc1OCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S/c1-2-5-13-6-3-4-7-15(13)19-10-9-16-14-8-11-20(17,18)12-14/h2-4,6-7,14,16H,1,5,8-12H2
InChIKeyOXFRARQJQRXZDI-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.57
Rot. Bonds7

About 1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine

1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine (PubChem CID 62584532) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine
PubChem CID62584532
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine
SMILESC=CCc1ccccc1OCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S/c1-2-5-13-6-3-4-7-15(13)19-10-9-16-14-8-11-20(17,18)12-14/h2-4,6-7,14,16H,1,5,8-12H2
InChIKeyOXFRARQJQRXZDI-UHFFFAOYSA-N
XLogP1.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 55167560
1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine
CID 62572213
N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 62598403
N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride
CID 45158528
N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 46398595
3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025229
N-[2-(4-methoxy-2-prop-2-enylphenoxy)ethyl]cyclopentanamine;oxalic acid
CID 2949000
N-[2-(2-prop-2-enylphenoxy)ethyl]butan-2-amine
CID 2934658
2-(2-prop-2-enylphenoxy)ethanamine chloride
CID 21228786
N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 83234428
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 82726781
N-cyclohexyl-2-(2-prop-2-enylphenoxy)acetamide
CID 1406994

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine (CID 62584532) is 1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine is C=CCc1ccccc1OCCNC1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine?
The InChIKey is OXFRARQJQRXZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-2-5-13-6-3-4-7-15(13)19-10-9-16-14-8-11-20(17,18)12-14/h2-4,6-7,14,16H,1,5,8-12H2.
What are the key properties of 1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine?
1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine has a molecular weight of 295.40 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine is sourced from PubChem (CID 62584532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).