bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium

C16H24N6O5PS4+ — CID 57279049

IUPACbis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
SMILESCCOC(=S)SC(CCO[P+](=O)OCCC(SC(=S)OCC)c1ncn[nH]1)c1ncn[nH]1
InChIInChI=1S/C16H24N6O5PS4/c1-3-24-15(29)31-11(13-17-9-19-21-13)5-7-26-28(23)27-8-6-12(14-18-10-20-22-14)32-16(30)25-4-2/h9-12H,3-8H2,1-2H3,(H,17,19,21)(H,18,20,22)/q+1
InChIKeyKFOYXZNLUGLLRX-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.29
Rot. Bonds14

About bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium

bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium (PubChem CID 57279049) has the molecular formula C16H24N6O5PS4+ and a molecular weight of 539.65 g/mol. Its IUPAC name is bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
PubChem CID57279049
Molecular FormulaC16H24N6O5PS4+
Molecular Weight539.65 g/mol
Exact Mass539.04
IUPAC Namebis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
SMILESCCOC(=S)SC(CCO[P+](=O)OCCC(SC(=S)OCC)c1ncn[nH]1)c1ncn[nH]1
InChIInChI=1S/C16H24N6O5PS4/c1-3-24-15(29)31-11(13-17-9-19-21-13)5-7-26-28(23)27-8-6-12(14-18-10-20-22-14)32-16(30)25-4-2/h9-12H,3-8H2,1-2H3,(H,17,19,21)(H,18,20,22)/q+1
InChIKeyKFOYXZNLUGLLRX-UHFFFAOYSA-N
XLogP4.29
TPSA137.13 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The IUPAC name of bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium (CID 57279049) is bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The canonical SMILES for bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium is CCOC(=S)SC(CCO[P+](=O)OCCC(SC(=S)OCC)c1ncn[nH]1)c1ncn[nH]1.
What is the InChIKey of bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The InChIKey is KFOYXZNLUGLLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O5PS4/c1-3-24-15(29)31-11(13-17-9-19-21-13)5-7-26-28(23)27-8-6-12(14-18-10-20-22-14)32-16(30)25-4-2/h9-12H,3-8H2,1-2H3,(H,17,19,21)(H,18,20,22)/q+1.
What are the key properties of bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium has a molecular weight of 539.65 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium is sourced from PubChem (CID 57279049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).