4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine

C7H13N2PS2 — CID 88890131

IUPAC4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
SMILESC#CC1CN(C)P(=S)(SC)N1C
InChIInChI=1S/C7H13N2PS2/c1-5-7-6-8(2)10(11,12-4)9(7)3/h1,7H,6H2,2-4H3
InChIKeyNMJNRFMFICRARP-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.45
Rot. Bonds1

About 4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine

4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (PubChem CID 88890131) has the molecular formula C7H13N2PS2 and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.

Molecular Properties

Compound Name4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
PubChem CID88890131
Molecular FormulaC7H13N2PS2
Molecular Weight220.30 g/mol
Exact Mass220.03
IUPAC Name4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
SMILESC#CC1CN(C)P(=S)(SC)N1C
InChIInChI=1S/C7H13N2PS2/c1-5-7-6-8(2)10(11,12-4)9(7)3/h1,7H,6H2,2-4H3
InChIKeyNMJNRFMFICRARP-UHFFFAOYSA-N
XLogP1.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
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'}

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Related Compounds

3-Ethynyl-2,5-dimethyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 88889582
4-Ethynyl-1,3-dimethyl-2-methylsulfanyl-1,3,2lambda5-diazaphospholidine 2-oxide
CID 88889585
4-Ethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2lambda5-diazaphospholidine
CID 88889603
5-Ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-azaphospholidine
CID 88890140
4,5-Diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2lambda5-diazaphospholidine
CID 89441970
3-Ethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine
CID 89442144
4-ethynyl-N,N,1,3-tetramethyl-2-sulfanylidene-1,3,2lambda5-diazaphospholidin-2-amine
CID 89445785
4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2lambda5-thiazaphospholidin-2-amine
CID 89445844
4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2lambda5-thiazaphospholidin-2-amine
CID 89446663
4,5-diethynyl-N,N,1,3-tetramethyl-2-sulfanylidene-1,3,2lambda5-diazaphospholidin-2-amine
CID 89446690
4-Ethynyl-1,3-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2lambda5-diazaphospholidine
CID 89703588

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The IUPAC name of 4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (CID 88890131) is 4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.
What is the SMILES notation for 4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The canonical SMILES for 4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is C#CC1CN(C)P(=S)(SC)N1C.
What is the InChIKey of 4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The InChIKey is NMJNRFMFICRARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2PS2/c1-5-7-6-8(2)10(11,12-4)9(7)3/h1,7H,6H2,2-4H3.
What are the key properties of 4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine has a molecular weight of 220.30 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-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is sourced from PubChem (CID 88890131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).