N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine

C10H14ClNO2S — CID 71912013

IUPACN-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(CC(=C)Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14ClNO2S/c1-3-5-12(7-9(2)11)10-4-6-15(13,14)8-10/h1,10H,2,4-8H2
InChIKeyIXTPNURIIOPPNV-UHFFFAOYSA-N
MW247.75 g/mol
LogP0.86
Rot. Bonds4

About N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine

N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (PubChem CID 71912013) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
PubChem CID71912013
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC NameN-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(CC(=C)Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14ClNO2S/c1-3-5-12(7-9(2)11)10-4-6-15(13,14)8-10/h1,10H,2,4-8H2
InChIKeyIXTPNURIIOPPNV-UHFFFAOYSA-N
XLogP0.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (CID 71912013) is N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is C#CCN(CC(=C)Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The InChIKey is IXTPNURIIOPPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-3-5-12(7-9(2)11)10-4-6-15(13,14)8-10/h1,10H,2,4-8H2.
What are the key properties of N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine has a molecular weight of 247.75 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is sourced from PubChem (CID 71912013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).