5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine

C8H15N2PS — CID 89445842

IUPAC5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine
SMILESC#CC1CCP(=S)(N(C)C)N1C
InChIInChI=1S/C8H15N2PS/c1-5-8-6-7-11(12,9(2)3)10(8)4/h1,8H,6-7H2,2-4H3
InChIKeyCWMVXANTHBSXSZ-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.19
Rot. Bonds1

About 5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine

5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine (PubChem CID 89445842) has the molecular formula C8H15N2PS and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine.

Molecular Properties

Compound Name5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine
PubChem CID89445842
Molecular FormulaC8H15N2PS
Molecular Weight202.26 g/mol
Exact Mass202.07
IUPAC Name5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine
SMILESC#CC1CCP(=S)(N(C)C)N1C
InChIInChI=1S/C8H15N2PS/c1-5-8-6-7-11(12,9(2)3)10(8)4/h1,8H,6-7H2,2-4H3
InChIKeyCWMVXANTHBSXSZ-UHFFFAOYSA-N
XLogP1.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine?
The IUPAC name of 5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine (CID 89445842) is 5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine.
What is the SMILES notation for 5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine?
The canonical SMILES for 5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine is C#CC1CCP(=S)(N(C)C)N1C.
What is the InChIKey of 5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine?
The InChIKey is CWMVXANTHBSXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2PS/c1-5-8-6-7-11(12,9(2)3)10(8)4/h1,8H,6-7H2,2-4H3.
What are the key properties of 5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine?
5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine has a molecular weight of 202.26 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N,N,1-trimethyl-2-sulfanylidene-1,2λ5-azaphospholidin-2-amine is sourced from PubChem (CID 89445842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).