ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane

C25H38O4P2S4 — CID 88710802

IUPACethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCSP(=S)(OCC)Oc1ccc(C(C)(C)c2ccc(OP(=S)(OCC)SCCC)cc2)cc1
InChIInChI=1S/C25H38O4P2S4/c1-7-19-34-30(32,26-9-3)28-23-15-11-21(12-16-23)25(5,6)22-13-17-24(18-14-22)29-31(33,27-10-4)35-20-8-2/h11-18H,7-10,19-20H2,1-6H3
InChIKeyHHIIUYLRDKCYMQ-UHFFFAOYSA-N
MW592.79 g/mol
LogP9.58
Rot. Bonds16

About ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane

ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 88710802) has the molecular formula C25H38O4P2S4 and a molecular weight of 592.79 g/mol. Its IUPAC name is ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nameethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
PubChem CID88710802
Molecular FormulaC25H38O4P2S4
Molecular Weight592.79 g/mol
Exact Mass592.11
IUPAC Nameethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCSP(=S)(OCC)Oc1ccc(C(C)(C)c2ccc(OP(=S)(OCC)SCCC)cc2)cc1
InChIInChI=1S/C25H38O4P2S4/c1-7-19-34-30(32,26-9-3)28-23-15-11-21(12-16-23)25(5,6)22-13-17-24(18-14-22)29-31(33,27-10-4)35-20-8-2/h11-18H,7-10,19-20H2,1-6H3
InChIKeyHHIIUYLRDKCYMQ-UHFFFAOYSA-N
XLogP9.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane (CID 88710802) is ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane is CCCSP(=S)(OCC)Oc1ccc(C(C)(C)c2ccc(OP(=S)(OCC)SCCC)cc2)cc1.
What is the InChIKey of ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is HHIIUYLRDKCYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4P2S4/c1-7-19-34-30(32,26-9-3)28-23-15-11-21(12-16-23)25(5,6)22-13-17-24(18-14-22)29-31(33,27-10-4)35-20-8-2/h11-18H,7-10,19-20H2,1-6H3.
What are the key properties of ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 592.79 g/mol, XLogP of 9.58, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88710802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).