4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine

C6H10NO2PS — CID 89445848

IUPAC4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine
SMILESC#CC1COP(=S)(OC)N1C
InChIInChI=1S/C6H10NO2PS/c1-4-6-5-9-10(11,8-3)7(6)2/h1,6H,5H2,2-3H3
InChIKeyGWHYAJQJGHLSDQ-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.82
Rot. Bonds1

About 4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine

4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine (PubChem CID 89445848) has the molecular formula C6H10NO2PS and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine.

Molecular Properties

Compound Name4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine
PubChem CID89445848
Molecular FormulaC6H10NO2PS
Molecular Weight191.19 g/mol
Exact Mass191.02
IUPAC Name4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine
SMILESC#CC1COP(=S)(OC)N1C
InChIInChI=1S/C6H10NO2PS/c1-4-6-5-9-10(11,8-3)7(6)2/h1,6H,5H2,2-3H3
InChIKeyGWHYAJQJGHLSDQ-UHFFFAOYSA-N
XLogP0.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.82
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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Related Compounds

5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine
CID 89445736
4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
CID 89445994
4-ethynyl-N,N,1,3-tetramethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine
CID 89445785
4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
CID 88890131
3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide
CID 89442139
4-ethynyl-1,3-dimethylimidazolidin-2-one
CID 88889577
5-ethynyl-2-methoxy-1-methyl-1,2λ5-azaphosphinane 2-oxide
CID 88889664
6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide
CID 89445906
(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile
CID 59683652
4-ethynyl-1-methylazetidin-2-one
CID 59755737
4-ethynyl-3-methyl-1,3-oxazinan-2-one
CID 89442280
4-ethynyl-1-methoxy-1λ5-phosphinane 1-oxide
CID 88889648

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine?
The IUPAC name of 4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine (CID 89445848) is 4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine.
What is the SMILES notation for 4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine?
The canonical SMILES for 4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine is C#CC1COP(=S)(OC)N1C.
What is the InChIKey of 4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine?
The InChIKey is GWHYAJQJGHLSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NO2PS/c1-4-6-5-9-10(11,8-3)7(6)2/h1,6H,5H2,2-3H3.
What are the key properties of 4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine?
4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine has a molecular weight of 191.19 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methoxy-3-methyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidine is sourced from PubChem (CID 89445848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).