[5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane

C12H20N4O4P2S6 — CID 10554411

IUPAC[5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)Sc1nnc(-c2nnc(SP(=S)(OCC)OCC)s2)s1
InChIInChI=1S/C12H20N4O4P2S6/c1-5-17-21(23,18-6-2)27-11-15-13-9(25-11)10-14-16-12(26-10)28-22(24,19-7-3)20-8-4/h5-8H2,1-4H3
InChIKeyYEPMYNIMUOWDBA-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.84
Rot. Bonds13

About [5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane

[5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane (PubChem CID 10554411) has the molecular formula C12H20N4O4P2S6 and a molecular weight of 538.67 g/mol. Its IUPAC name is [5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane
PubChem CID10554411
Molecular FormulaC12H20N4O4P2S6
Molecular Weight538.67 g/mol
Exact Mass537.93
IUPAC Name[5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)Sc1nnc(-c2nnc(SP(=S)(OCC)OCC)s2)s1
InChIInChI=1S/C12H20N4O4P2S6/c1-5-17-21(23,18-6-2)27-11-15-13-9(25-11)10-14-16-12(26-10)28-22(24,19-7-3)20-8-4/h5-8H2,1-4H3
InChIKeyYEPMYNIMUOWDBA-UHFFFAOYSA-N
XLogP5.84
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of [5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane (CID 10554411) is [5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for [5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)Sc1nnc(-c2nnc(SP(=S)(OCC)OCC)s2)s1.
What is the InChIKey of [5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The InChIKey is YEPMYNIMUOWDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4P2S6/c1-5-17-21(23,18-6-2)27-11-15-13-9(25-11)10-14-16-12(26-10)28-22(24,19-7-3)20-8-4/h5-8H2,1-4H3.
What are the key properties of [5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
[5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 538.67 g/mol, XLogP of 5.84, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-diethoxyphosphinothioylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 10554411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).