4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione

C13H15O2PS4 — CID 126487753

IUPAC4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione
SMILESC#CC1CC(=S)SC(C#CC2CCSP(=O)(OC)S2)C1
InChIInChI=1S/C13H15O2PS4/c1-3-10-8-12(19-13(17)9-10)5-4-11-6-7-18-16(14,15-2)20-11/h1,10-12H,6-9H2,2H3
InChIKeyBNEXIGFFKKFXKX-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.46
Rot. Bonds1

About 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione

4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione (PubChem CID 126487753) has the molecular formula C13H15O2PS4 and a molecular weight of 362.50 g/mol. Its IUPAC name is 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione.

Molecular Properties

Compound Name4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione
PubChem CID126487753
Molecular FormulaC13H15O2PS4
Molecular Weight362.50 g/mol
Exact Mass361.97
IUPAC Name4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione
SMILESC#CC1CC(=S)SC(C#CC2CCSP(=O)(OC)S2)C1
InChIInChI=1S/C13H15O2PS4/c1-3-10-8-12(19-13(17)9-10)5-4-11-6-7-18-16(14,15-2)20-11/h1,10-12H,6-9H2,2H3
InChIKeyBNEXIGFFKKFXKX-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione with MolForge

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Related Compounds

2-methoxy-1,3,2λ5-dithiaphospholane 2-oxide
CID 12566583
4-ethynyl-2-fluoro-1-methoxy-1λ5-phospholane 1-oxide
CID 89446451
4-ethynyl-1-methoxy-1λ5-phosphinane 1-oxide
CID 88889648
6-ethynyl-2-methoxy-1,2λ5-thiaphosphinane 2-oxide
CID 89445887
4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
CID 89445994
5-ethynyl-2-methoxy-1-methyl-1,2λ5-azaphosphinane 2-oxide
CID 88889664
4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide
CID 88889732
4-ethynyl-1,3-dithian-2-one
CID 88889796
5-ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889816
1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168500900
4-ethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide
CID 89445921
3-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 89445711

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione?
The IUPAC name of 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione (CID 126487753) is 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione.
What is the SMILES notation for 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione?
The canonical SMILES for 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione is C#CC1CC(=S)SC(C#CC2CCSP(=O)(OC)S2)C1.
What is the InChIKey of 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione?
The InChIKey is BNEXIGFFKKFXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15O2PS4/c1-3-10-8-12(19-13(17)9-10)5-4-11-6-7-18-16(14,15-2)20-11/h1,10-12H,6-9H2,2H3.
What are the key properties of 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione?
4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione has a molecular weight of 362.50 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-6-[2-(2-methoxy-2-oxo-1,3,2λ5-dithiaphosphinan-4-yl)ethynyl]thiane-2-thione is sourced from PubChem (CID 126487753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).