N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine

C12H18NO2PS — CID 6612189

IUPACN,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine
SMILESCCN(CC)P1(=S)OCc2ccccc2CO1
InChIInChI=1S/C12H18NO2PS/c1-3-13(4-2)16(17)14-9-11-7-5-6-8-12(11)10-15-16/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXNHXAPXTZCQENN-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.30
Rot. Bonds3

About N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine

N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine (PubChem CID 6612189) has the molecular formula C12H18NO2PS and a molecular weight of 271.32 g/mol. Its IUPAC name is N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine.

Molecular Properties

Compound NameN,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine
PubChem CID6612189
Molecular FormulaC12H18NO2PS
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC NameN,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine
SMILESCCN(CC)P1(=S)OCc2ccccc2CO1
InChIInChI=1S/C12H18NO2PS/c1-3-13(4-2)16(17)14-9-11-7-5-6-8-12(11)10-15-16/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXNHXAPXTZCQENN-UHFFFAOYSA-N
XLogP3.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine?
The IUPAC name of N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine (CID 6612189) is N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine.
What is the SMILES notation for N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine?
The canonical SMILES for N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine is CCN(CC)P1(=S)OCc2ccccc2CO1.
What is the InChIKey of N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine?
The InChIKey is XNHXAPXTZCQENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO2PS/c1-3-13(4-2)16(17)14-9-11-7-5-6-8-12(11)10-15-16/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine?
N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine has a molecular weight of 271.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine is sourced from PubChem (CID 6612189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).