(2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane

C12H20ClN2O3PS2 — CID 88699257

IUPAC(2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCS[P@@](=S)(OCC)OCc1cc(OCC)nc(Cl)n1
InChIInChI=1S/C12H20ClN2O3PS2/c1-4-7-21-19(20,17-6-3)18-9-10-8-11(16-5-2)15-12(13)14-10/h8H,4-7,9H2,1-3H3/t19-/m0/s1
InChIKeyBUMCECACJHJMDQ-IBGZPJMESA-N
MW370.86 g/mol
LogP4.45
Rot. Bonds10

About (2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane

(2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 88699257) has the molecular formula C12H20ClN2O3PS2 and a molecular weight of 370.86 g/mol. Its IUPAC name is (2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane
PubChem CID88699257
Molecular FormulaC12H20ClN2O3PS2
Molecular Weight370.86 g/mol
Exact Mass370.03
IUPAC Name(2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCS[P@@](=S)(OCC)OCc1cc(OCC)nc(Cl)n1
InChIInChI=1S/C12H20ClN2O3PS2/c1-4-7-21-19(20,17-6-3)18-9-10-8-11(16-5-2)15-12(13)14-10/h8H,4-7,9H2,1-3H3/t19-/m0/s1
InChIKeyBUMCECACJHJMDQ-IBGZPJMESA-N
XLogP4.45
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of (2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane (CID 88699257) is (2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for (2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane is CCCS[P@@](=S)(OCC)OCc1cc(OCC)nc(Cl)n1.
What is the InChIKey of (2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is BUMCECACJHJMDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C12H20ClN2O3PS2/c1-4-7-21-19(20,17-6-3)18-9-10-8-11(16-5-2)15-12(13)14-10/h8H,4-7,9H2,1-3H3/t19-/m0/s1.
What are the key properties of (2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane?
(2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 370.86 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88699257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).