4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine

C8H10NOPS2 — CID 89446665

IUPAC4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine
SMILESC#CC1OP(=S)(N(C)C)SC1C#C
InChIInChI=1S/C8H10NOPS2/c1-5-7-8(6-2)13-11(12,10-7)9(3)4/h1-2,7-8H,3-4H3
InChIKeyRVVSKBLIXITALG-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.54
Rot. Bonds1

About 4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine

4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine (PubChem CID 89446665) has the molecular formula C8H10NOPS2 and a molecular weight of 231.28 g/mol. Its IUPAC name is 4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine.

Molecular Properties

Compound Name4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine
PubChem CID89446665
Molecular FormulaC8H10NOPS2
Molecular Weight231.28 g/mol
Exact Mass230.99
IUPAC Name4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine
SMILESC#CC1OP(=S)(N(C)C)SC1C#C
InChIInChI=1S/C8H10NOPS2/c1-5-7-8(6-2)13-11(12,10-7)9(3)4/h1-2,7-8H,3-4H3
InChIKeyRVVSKBLIXITALG-UHFFFAOYSA-N
XLogP1.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.54
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 4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine?
The IUPAC name of 4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine (CID 89446665) is 4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine.
What is the SMILES notation for 4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine?
The canonical SMILES for 4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine is C#CC1OP(=S)(N(C)C)SC1C#C.
What is the InChIKey of 4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine?
The InChIKey is RVVSKBLIXITALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NOPS2/c1-5-7-8(6-2)13-11(12,10-7)9(3)4/h1-2,7-8H,3-4H3.
What are the key properties of 4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine?
4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine has a molecular weight of 231.28 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine is sourced from PubChem (CID 89446665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).