1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine

C9H17NO3S — CID 62572213

IUPAC1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine
SMILESC=CCOCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S/c1-2-5-13-6-4-10-9-3-7-14(11,12)8-9/h2,9-10H,1,3-8H2
InChIKeyQEJDVILHRJTPSF-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.03
Rot. Bonds6

About 1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine

1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine (PubChem CID 62572213) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine
PubChem CID62572213
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine
SMILESC=CCOCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S/c1-2-5-13-6-4-10-9-3-7-14(11,12)8-9/h2,9-10H,1,3-8H2
InChIKeyQEJDVILHRJTPSF-UHFFFAOYSA-N
XLogP-0.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.03
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-(1,1-dioxothiolan-3-yl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 46398595
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]acetamide
CID 106236546
1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine
CID 62584532
1,1-dioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]thiolan-3-amine
CID 62571099
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine
CID 54962383
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine;hydrochloride
CID 146012772
N-[2-(2-ethylhexoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 55092912
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine
CID 103082697
N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 64728846
N-(3-fluoropropyl)-1,1-dioxothiolan-3-amine
CID 81105550

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine (CID 62572213) is 1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine is C=CCOCCNC1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine?
The InChIKey is QEJDVILHRJTPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-2-5-13-6-4-10-9-3-7-14(11,12)8-9/h2,9-10H,1,3-8H2.
What are the key properties of 1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine?
1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine has a molecular weight of 219.31 g/mol, XLogP of -0.03, 6 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-prop-2-enoxyethyl)thiolan-3-amine is sourced from PubChem (CID 62572213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).