4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol

C20H27N2OPS — CID 11383244

IUPAC4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol
SMILESCc1ccc(NCC(c2ccc(O)c(C)c2)P2(=S)CCCC2)c(C)n1
InChIInChI=1S/C20H27N2OPS/c1-14-12-17(7-9-19(14)23)20(24(25)10-4-5-11-24)13-21-18-8-6-15(2)22-16(18)3/h6-9,12,20-21,23H,4-5,10-11,13H2,1-3H3
InChIKeyUYGGXSUEYCUVLS-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.14
Rot. Bonds5

About 4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol

4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol (PubChem CID 11383244) has the molecular formula C20H27N2OPS and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol.

Molecular Properties

Compound Name4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol
PubChem CID11383244
Molecular FormulaC20H27N2OPS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol
SMILESCc1ccc(NCC(c2ccc(O)c(C)c2)P2(=S)CCCC2)c(C)n1
InChIInChI=1S/C20H27N2OPS/c1-14-12-17(7-9-19(14)23)20(24(25)10-4-5-11-24)13-21-18-8-6-15(2)22-16(18)3/h6-9,12,20-21,23H,4-5,10-11,13H2,1-3H3
InChIKeyUYGGXSUEYCUVLS-UHFFFAOYSA-N
XLogP5.14
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
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 4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol?
The IUPAC name of 4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol (CID 11383244) is 4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol.
What is the SMILES notation for 4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol?
The canonical SMILES for 4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol is Cc1ccc(NCC(c2ccc(O)c(C)c2)P2(=S)CCCC2)c(C)n1.
What is the InChIKey of 4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol?
The InChIKey is UYGGXSUEYCUVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2OPS/c1-14-12-17(7-9-19(14)23)20(24(25)10-4-5-11-24)13-21-18-8-6-15(2)22-16(18)3/h6-9,12,20-21,23H,4-5,10-11,13H2,1-3H3.
What are the key properties of 4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol?
4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol has a molecular weight of 374.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol is sourced from PubChem (CID 11383244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).