4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine

C7H12NO2PS — CID 89442266

IUPAC4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine
SMILESC#CC1CCOP(=S)(N(C)C)O1
InChIInChI=1S/C7H12NO2PS/c1-4-7-5-6-9-11(12,10-7)8(2)3/h1,7H,5-6H2,2-3H3
InChIKeyUCWIXOIDJUGYGB-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.21
Rot. Bonds1

About 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine

4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine (PubChem CID 89442266) has the molecular formula C7H12NO2PS and a molecular weight of 205.22 g/mol. Its IUPAC name is 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine.

Molecular Properties

Compound Name4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine
PubChem CID89442266
Molecular FormulaC7H12NO2PS
Molecular Weight205.22 g/mol
Exact Mass205.03
IUPAC Name4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine
SMILESC#CC1CCOP(=S)(N(C)C)O1
InChIInChI=1S/C7H12NO2PS/c1-4-7-5-6-9-11(12,10-7)8(2)3/h1,7H,5-6H2,2-3H3
InChIKeyUCWIXOIDJUGYGB-UHFFFAOYSA-N
XLogP1.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine?
The IUPAC name of 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine (CID 89442266) is 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine.
What is the SMILES notation for 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine?
The canonical SMILES for 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine is C#CC1CCOP(=S)(N(C)C)O1.
What is the InChIKey of 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine?
The InChIKey is UCWIXOIDJUGYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO2PS/c1-4-7-5-6-9-11(12,10-7)8(2)3/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine?
4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine has a molecular weight of 205.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine is sourced from PubChem (CID 89442266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).