azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane

C15H25N2PS — CID 2308616

IUPACazepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane
SMILESCC(C)(C)P(=S)(c1ccncc1)N1CCCCCC1
InChIInChI=1S/C15H25N2PS/c1-15(2,3)18(19,14-8-10-16-11-9-14)17-12-6-4-5-7-13-17/h8-11H,4-7,12-13H2,1-3H3
InChIKeyFPNSHZDQOJLJKD-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.78
Rot. Bonds2

About azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane

azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane (PubChem CID 2308616) has the molecular formula C15H25N2PS and a molecular weight of 296.42 g/mol. Its IUPAC name is azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Nameazepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane
PubChem CID2308616
Molecular FormulaC15H25N2PS
Molecular Weight296.42 g/mol
Exact Mass296.15
IUPAC Nameazepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane
SMILESCC(C)(C)P(=S)(c1ccncc1)N1CCCCCC1
InChIInChI=1S/C15H25N2PS/c1-15(2,3)18(19,14-8-10-16-11-9-14)17-12-6-4-5-7-13-17/h8-11H,4-7,12-13H2,1-3H3
InChIKeyFPNSHZDQOJLJKD-UHFFFAOYSA-N
XLogP3.78
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane?
The IUPAC name of azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane (CID 2308616) is azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane?
The canonical SMILES for azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane is CC(C)(C)P(=S)(c1ccncc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane?
The InChIKey is FPNSHZDQOJLJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2PS/c1-15(2,3)18(19,14-8-10-16-11-9-14)17-12-6-4-5-7-13-17/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane?
azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane has a molecular weight of 296.42 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-tert-butyl-pyridin-4-yl-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 2308616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).