[1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

C18H34N3O2PSSi — CID 135053527

IUPAC[1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)[Si](C)(C)n1ccc(P(=S)(N2CCOCC2)N2CCOCC2)c1
InChIInChI=1S/C18H34N3O2PSSi/c1-18(2,3)26(4,5)21-7-6-17(16-21)24(25,19-8-12-22-13-9-19)20-10-14-23-15-11-20/h6-7,16H,8-15H2,1-5H3
InChIKeyRKWNIHBZHBIURF-UHFFFAOYSA-N
MW415.62 g/mol
LogP2.94
Rot. Bonds4

About [1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

[1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (PubChem CID 135053527) has the molecular formula C18H34N3O2PSSi and a molecular weight of 415.62 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
PubChem CID135053527
Molecular FormulaC18H34N3O2PSSi
Molecular Weight415.62 g/mol
Exact Mass415.19
IUPAC Name[1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)[Si](C)(C)n1ccc(P(=S)(N2CCOCC2)N2CCOCC2)c1
InChIInChI=1S/C18H34N3O2PSSi/c1-18(2,3)26(4,5)21-7-6-17(16-21)24(25,19-8-12-22-13-9-19)20-10-14-23-15-11-20/h6-7,16H,8-15H2,1-5H3
InChIKeyRKWNIHBZHBIURF-UHFFFAOYSA-N
XLogP2.94
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (CID 135053527) is [1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is CC(C)(C)[Si](C)(C)n1ccc(P(=S)(N2CCOCC2)N2CCOCC2)c1.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The InChIKey is RKWNIHBZHBIURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N3O2PSSi/c1-18(2,3)26(4,5)21-7-6-17(16-21)24(25,19-8-12-22-13-9-19)20-10-14-23-15-11-20/h6-7,16H,8-15H2,1-5H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
[1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane has a molecular weight of 415.62 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]pyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 135053527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).