5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine

C18H22NO2PS — CID 126670409

IUPAC5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine
SMILESCC(C)c1ccc2c(c1N)P(=O)(C(C)C)c1ccccc1S2=O
InChIInChI=1S/C18H22NO2PS/c1-11(2)13-9-10-16-18(17(13)19)22(20,12(3)4)14-7-5-6-8-15(14)23(16)21/h5-12H,19H2,1-4H3
InChIKeyMYIQWJPJURKZHR-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.59
Rot. Bonds2

About 5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine

5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine (PubChem CID 126670409) has the molecular formula C18H22NO2PS and a molecular weight of 347.42 g/mol. Its IUPAC name is 5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine.

Molecular Properties

Compound Name5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine
PubChem CID126670409
Molecular FormulaC18H22NO2PS
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine
SMILESCC(C)c1ccc2c(c1N)P(=O)(C(C)C)c1ccccc1S2=O
InChIInChI=1S/C18H22NO2PS/c1-11(2)13-9-10-16-18(17(13)19)22(20,12(3)4)14-7-5-6-8-15(14)23(16)21/h5-12H,19H2,1-4H3
InChIKeyMYIQWJPJURKZHR-UHFFFAOYSA-N
XLogP3.59
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine
CID 170081189
10,10-dimethyl-4-phenyl-3,5-di(propan-2-yl)acridophosphine 5-oxide
CID 134402630
10,10-dimethyl-5-oxo-5-propan-2-ylacridophosphin-4-amine
CID 147847135
4-oxo-2,4-di(propan-2-yl)furo[2,3-b][1,4]benzoxaphosphinin-3-amine
CID 134213961
4'-oxo-4'-propan-2-ylspiro[fluorene-9,9'-phosphinolino[3,2-b]furan]-3'-amine
CID 148962083
2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine
CID 155297509
1-N-methyl-3-propan-2-ylbenzene-1,2-diamine
CID 66917218
4-propan-2-ylbenzene-1,2,3-triamine
CID 163998803
1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline)
CID 122573036
2-amino-3-propan-2-ylbenzenesulfonamide
CID 67063379
2-methyl-6-propan-2-ylaniline
CID 162117439
5-oxodibenzothiophen-3-amine
CID 24973375

Frequently Asked Questions

What is the IUPAC name of 5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine?
The IUPAC name of 5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine (CID 126670409) is 5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine.
What is the SMILES notation for 5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine?
The canonical SMILES for 5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine is CC(C)c1ccc2c(c1N)P(=O)(C(C)C)c1ccccc1S2=O.
What is the InChIKey of 5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine?
The InChIKey is MYIQWJPJURKZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2PS/c1-11(2)13-9-10-16-18(17(13)19)22(20,12(3)4)14-7-5-6-8-15(14)23(16)21/h5-12H,19H2,1-4H3.
What are the key properties of 5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine?
5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine has a molecular weight of 347.42 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dioxo-2,10-di(propan-2-yl)benzo[b][1,4]benzothiaphosphinin-1-amine is sourced from PubChem (CID 126670409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).