(1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane

C13H22N3O2PS — CID 2321766

IUPAC(1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane
SMILESCn1ccc(P(=S)(N2CCOCC2)N2CCOCC2)c1
InChIInChI=1S/C13H22N3O2PS/c1-14-3-2-13(12-14)19(20,15-4-8-17-9-5-15)16-6-10-18-11-7-16/h2-3,12H,4-11H2,1H3
InChIKeyDRTKPAMRFQPMAM-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.62
Rot. Bonds3

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

(1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane (PubChem CID 2321766) has the molecular formula C13H22N3O2PS and a molecular weight of 315.38 g/mol. Its IUPAC name is (1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Name(1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane
PubChem CID2321766
Molecular FormulaC13H22N3O2PS
Molecular Weight315.38 g/mol
Exact Mass315.12
IUPAC Name(1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane
SMILESCn1ccc(P(=S)(N2CCOCC2)N2CCOCC2)c1
InChIInChI=1S/C13H22N3O2PS/c1-14-3-2-13(12-14)19(20,15-4-8-17-9-5-15)16-6-10-18-11-7-16/h2-3,12H,4-11H2,1H3
InChIKeyDRTKPAMRFQPMAM-UHFFFAOYSA-N
XLogP0.62
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane?
The IUPAC name of (1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane (CID 2321766) is (1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for (1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane?
The canonical SMILES for (1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane is Cn1ccc(P(=S)(N2CCOCC2)N2CCOCC2)c1.
What is the InChIKey of (1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane?
The InChIKey is DRTKPAMRFQPMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O2PS/c1-14-3-2-13(12-14)19(20,15-4-8-17-9-5-15)16-6-10-18-11-7-16/h2-3,12H,4-11H2,1H3.
What are the key properties of (1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane?
(1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane has a molecular weight of 315.38 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-3-yl)-dimorpholin-4-yl-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 2321766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).