(1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane

C16H28N3O2PS — CID 2106604

IUPAC(1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane
SMILESCC(C)(C)n1ccc(P(=S)(N2CCOCC2)N2CCOCC2)c1
InChIInChI=1S/C16H28N3O2PS/c1-16(2,3)17-5-4-15(14-17)22(23,18-6-10-20-11-7-18)19-8-12-21-13-9-19/h4-5,14H,6-13H2,1-3H3
InChIKeyVCTVIPIOBQTLDE-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.84
Rot. Bonds3

About (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane

(1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane (PubChem CID 2106604) has the molecular formula C16H28N3O2PS and a molecular weight of 357.46 g/mol. Its IUPAC name is (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Name(1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane
PubChem CID2106604
Molecular FormulaC16H28N3O2PS
Molecular Weight357.46 g/mol
Exact Mass357.16
IUPAC Name(1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane
SMILESCC(C)(C)n1ccc(P(=S)(N2CCOCC2)N2CCOCC2)c1
InChIInChI=1S/C16H28N3O2PS/c1-16(2,3)17-5-4-15(14-17)22(23,18-6-10-20-11-7-18)19-8-12-21-13-9-19/h4-5,14H,6-13H2,1-3H3
InChIKeyVCTVIPIOBQTLDE-UHFFFAOYSA-N
XLogP1.84
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane?
The IUPAC name of (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane (CID 2106604) is (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane?
The canonical SMILES for (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane is CC(C)(C)n1ccc(P(=S)(N2CCOCC2)N2CCOCC2)c1.
What is the InChIKey of (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane?
The InChIKey is VCTVIPIOBQTLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N3O2PS/c1-16(2,3)17-5-4-15(14-17)22(23,18-6-10-20-11-7-18)19-8-12-21-13-9-19/h4-5,14H,6-13H2,1-3H3.
What are the key properties of (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane?
(1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane has a molecular weight of 357.46 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 2106604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).