3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne

C6H11O2PS — CID 88767269

IUPAC3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne
SMILESC#CCOP(C)(=O)SCC
InChIInChI=1S/C6H11O2PS/c1-4-6-8-9(3,7)10-5-2/h1H,5-6H2,2-3H3
InChIKeySIZGIFDYDMDEMS-UHFFFAOYSA-N
MW178.19 g/mol
LogP2.21
Rot. Bonds4

About 3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne

3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne (PubChem CID 88767269) has the molecular formula C6H11O2PS and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne.

Molecular Properties

Compound Name3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne
PubChem CID88767269
Molecular FormulaC6H11O2PS
Molecular Weight178.19 g/mol
Exact Mass178.02
IUPAC Name3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne
SMILESC#CCOP(C)(=O)SCC
InChIInChI=1S/C6H11O2PS/c1-4-6-8-9(3,7)10-5-2/h1H,5-6H2,2-3H3
InChIKeySIZGIFDYDMDEMS-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 52.21
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

Phosphonothioic acid, P-methyl-, O,S-diethyl ester
CID 520177
O-Ethyl S-propyl P-methylphosphonothioate
CID 83128
O-Ethyl S-propan-2-yl methylphosphonothioate
CID 3049712
O-ethyl O-methyl S-propylphosphorothioate (metabolite of ethoprop)
CID 77098499
Phosphorothioic acid, O,O-diethyl S-2-propyn-1-yl ester
CID 76817
O-(2-Methoxyethyl) O-methyl S-prop-2-yn-1-yl phosphorothioate
CID 122480
O,S-Dipropyl methylphosphonothioate
CID 198659
1-[Ethoxy(methyl)phosphoryl]sulfanylbutane
CID 556210
O-ethyl S-propyl phosphonothioate
CID 20691922
O-Methyl S-2-propynyl methylphosphonothiolate
CID 13583794
1-[Ethylsulfanyl(methyl)phosphoryl]oxypropane
CID 102443892
Diethoxy-prop-2-ynylsulfanyl-sulfanylidene-lambda5-phosphane
CID 13201873

Frequently Asked Questions

What is the IUPAC name of 3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne?
The IUPAC name of 3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne (CID 88767269) is 3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne.
What is the SMILES notation for 3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne?
The canonical SMILES for 3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne is C#CCOP(C)(=O)SCC.
What is the InChIKey of 3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne?
The InChIKey is SIZGIFDYDMDEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O2PS/c1-4-6-8-9(3,7)10-5-2/h1H,5-6H2,2-3H3.
What are the key properties of 3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne?
3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne has a molecular weight of 178.19 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethylsulfanyl(methyl)phosphoryl]oxyprop-1-yne is sourced from PubChem (CID 88767269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).