5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine

C7H12NPS — CID 89445736

IUPAC5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine
SMILESC#CC1CCP(C)(=S)N1C
InChIInChI=1S/C7H12NPS/c1-4-7-5-6-9(3,10)8(7)2/h1,7H,5-6H2,2-3H3
InChIKeyZFVOCSYSRLQVRI-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.35
Rot. Bonds

About 5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine

5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine (PubChem CID 89445736) has the molecular formula C7H12NPS and a molecular weight of 173.22 g/mol. Its IUPAC name is 5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine.

Molecular Properties

Compound Name5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine
PubChem CID89445736
Molecular FormulaC7H12NPS
Molecular Weight173.22 g/mol
Exact Mass173.04
IUPAC Name5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine
SMILESC#CC1CCP(C)(=S)N1C
InChIInChI=1S/C7H12NPS/c1-4-7-5-6-9(3,10)8(7)2/h1,7H,5-6H2,2-3H3
InChIKeyZFVOCSYSRLQVRI-UHFFFAOYSA-N
XLogP1.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.35
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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Related Compounds

4-ethynyl-N,N,1,3-tetramethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine
CID 89445785
6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide
CID 89445906
4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
CID 88890131
4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine
CID 89445848
(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile
CID 59683652
4-ethynyl-1-methylazetidin-2-one
CID 59755737
4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane
CID 89441929
(6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
CID 58812302
6-ethynyl-1-methylpiperidine-3-carbonitrile
CID 123979955
3-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phospholane
CID 89441927
4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane
CID 89446157
4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide
CID 88890084

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine?
The IUPAC name of 5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine (CID 89445736) is 5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine.
What is the SMILES notation for 5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine?
The canonical SMILES for 5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine is C#CC1CCP(C)(=S)N1C.
What is the InChIKey of 5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine?
The InChIKey is ZFVOCSYSRLQVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NPS/c1-4-7-5-6-9(3,10)8(7)2/h1,7H,5-6H2,2-3H3.
What are the key properties of 5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine?
5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine has a molecular weight of 173.22 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine is sourced from PubChem (CID 89445736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).