(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C16H21NO4S — CID 95173693

IUPAC(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(Cc1cccc2c1OCCO2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO4S/c1-2-7-17(14-6-10-22(18,19)12-14)11-13-4-3-5-15-16(13)21-9-8-20-15/h2-5,14H,1,6-12H2/t14-/m1/s1
InChIKeyOFROYKRANAGODB-CQSZACIVSA-N
MW323.41 g/mol
LogP1.63
Rot. Bonds5

About (3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine

(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 95173693) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID95173693
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(Cc1cccc2c1OCCO2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO4S/c1-2-7-17(14-6-10-22(18,19)12-14)11-13-4-3-5-15-16(13)21-9-8-20-15/h2-5,14H,1,6-12H2/t14-/m1/s1
InChIKeyOFROYKRANAGODB-CQSZACIVSA-N
XLogP1.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
CID 95628081
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 45214672
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
CID 63923303
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 110699576
N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 45236111
2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 95132352
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 97085930
5-[[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]methyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 30936980
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine
CID 45218828
(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
CID 124777743

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of (3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 95173693) is (3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for (3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for (3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCN(Cc1cccc2c1OCCO2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The InChIKey is OFROYKRANAGODB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-2-7-17(14-6-10-22(18,19)12-14)11-13-4-3-5-15-16(13)21-9-8-20-15/h2-5,14H,1,6-12H2/t14-/m1/s1.
What are the key properties of (3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 323.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 95173693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).