6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide

C8H14NOPS — CID 89445906

IUPAC6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide
SMILESC#CC1CCCP(=O)(SC)N1C
InChIInChI=1S/C8H14NOPS/c1-4-8-6-5-7-11(10,12-3)9(8)2/h1,8H,5-7H2,2-3H3
InChIKeyIVZDHXLKWBEPSX-UHFFFAOYSA-N
MW203.25 g/mol
LogP2.27
Rot. Bonds1

About 6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide

6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide (PubChem CID 89445906) has the molecular formula C8H14NOPS and a molecular weight of 203.25 g/mol. Its IUPAC name is 6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide.

Molecular Properties

Compound Name6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide
PubChem CID89445906
Molecular FormulaC8H14NOPS
Molecular Weight203.25 g/mol
Exact Mass203.05
IUPAC Name6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide
SMILESC#CC1CCCP(=O)(SC)N1C
InChIInChI=1S/C8H14NOPS/c1-4-8-6-5-7-11(10,12-3)9(8)2/h1,8H,5-7H2,2-3H3
InChIKeyIVZDHXLKWBEPSX-UHFFFAOYSA-N
XLogP2.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 52.27
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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Launch Full Analysis

Related Compounds

5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine
CID 89445736
4-ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
CID 88890131
6-ethynyl-2-methoxy-1,2λ5-thiaphosphinane 2-oxide
CID 89445887
5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide
CID 89446062
5-ethynyl-2-methoxy-1-methyl-1,2λ5-azaphosphinane 2-oxide
CID 88889664
1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 176757807
(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile
CID 59683652
4-ethynyl-1-methylazetidin-2-one
CID 59755737
4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide
CID 88890084
3-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 89445711
4-ethynyl-1-methoxy-1λ5-phosphinane 1-oxide
CID 88889648
(3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 18396254

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide?
The IUPAC name of 6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide (CID 89445906) is 6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide.
What is the SMILES notation for 6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide?
The canonical SMILES for 6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide is C#CC1CCCP(=O)(SC)N1C.
What is the InChIKey of 6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide?
The InChIKey is IVZDHXLKWBEPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NOPS/c1-4-8-6-5-7-11(10,12-3)9(8)2/h1,8H,5-7H2,2-3H3.
What are the key properties of 6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide?
6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide has a molecular weight of 203.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide is sourced from PubChem (CID 89445906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).