6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine

C7H12NOPS2 — CID 89445960

IUPAC6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine
SMILESC#CC1CCSP(=S)(N(C)C)O1
InChIInChI=1S/C7H12NOPS2/c1-4-7-5-6-12-10(11,9-7)8(2)3/h1,7H,5-6H2,2-3H3
InChIKeyZKAXOVBDPBVHST-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.93
Rot. Bonds1

About 6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine

6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine (PubChem CID 89445960) has the molecular formula C7H12NOPS2 and a molecular weight of 221.29 g/mol. Its IUPAC name is 6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine.

Molecular Properties

Compound Name6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine
PubChem CID89445960
Molecular FormulaC7H12NOPS2
Molecular Weight221.29 g/mol
Exact Mass221.01
IUPAC Name6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine
SMILESC#CC1CCSP(=S)(N(C)C)O1
InChIInChI=1S/C7H12NOPS2/c1-4-7-5-6-12-10(11,9-7)8(2)3/h1,7H,5-6H2,2-3H3
InChIKeyZKAXOVBDPBVHST-UHFFFAOYSA-N
XLogP1.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine?
The IUPAC name of 6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine (CID 89445960) is 6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine.
What is the SMILES notation for 6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine?
The canonical SMILES for 6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine is C#CC1CCSP(=S)(N(C)C)O1.
What is the InChIKey of 6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine?
The InChIKey is ZKAXOVBDPBVHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NOPS2/c1-4-7-5-6-12-10(11,9-7)8(2)3/h1,7H,5-6H2,2-3H3.
What are the key properties of 6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine?
6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine has a molecular weight of 221.29 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinan-2-amine is sourced from PubChem (CID 89445960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).