4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine

C9H13N2PS2 — CID 89446663

IUPAC4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine
SMILESC#CC1SP(=S)(N(C)C)N(C)C1C#C
InChIInChI=1S/C9H13N2PS2/c1-6-8-9(7-2)14-12(13,10(3)4)11(8)5/h1-2,8-9H,3-5H3
InChIKeyPOJBTFYKDNOEJX-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.45
Rot. Bonds1

About 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine

4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine (PubChem CID 89446663) has the molecular formula C9H13N2PS2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine.

Molecular Properties

Compound Name4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine
PubChem CID89446663
Molecular FormulaC9H13N2PS2
Molecular Weight244.33 g/mol
Exact Mass244.03
IUPAC Name4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine
SMILESC#CC1SP(=S)(N(C)C)N(C)C1C#C
InChIInChI=1S/C9H13N2PS2/c1-6-8-9(7-2)14-12(13,10(3)4)11(8)5/h1-2,8-9H,3-5H3
InChIKeyPOJBTFYKDNOEJX-UHFFFAOYSA-N
XLogP1.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine with MolForge

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Related Compounds

3-Ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
CID 88889601
4-Ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2lambda5-diazaphospholidine
CID 88890131
5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2lambda5-thiazaphospholidin-2-amine
CID 88890146
4,5-Diethynyl-2,3-dimethyl-1,3,2lambda5-thiazaphospholidine 2-oxide
CID 89441986
3-Ethynyl-2-methyl-1,1-bis(sulfanylidene)-1,2-thiazolidine
CID 89445779
4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2lambda5-thiazaphospholidin-2-amine
CID 89445844
4,5-diethynyl-N,N,3-trimethyl-2-oxo-1,3,2lambda5-thiazaphospholidin-2-amine
CID 89446510
4,5-Diethynyl-2,3-dimethyl-2-sulfanylidene-1,3,2lambda5-thiazaphospholidine
CID 89446541

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine?
The IUPAC name of 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine (CID 89446663) is 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine.
What is the SMILES notation for 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine?
The canonical SMILES for 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine is C#CC1SP(=S)(N(C)C)N(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine?
The InChIKey is POJBTFYKDNOEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2PS2/c1-6-8-9(7-2)14-12(13,10(3)4)11(8)5/h1-2,8-9H,3-5H3.
What are the key properties of 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine?
4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine has a molecular weight of 244.33 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine is sourced from PubChem (CID 89446663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).