2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine

C19H24NOPS — CID 155297509

IUPAC2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine
SMILESCCC(C)c1ccc2c(c1N)P(C(C)C)c1ccccc1S2=O
InChIInChI=1S/C19H24NOPS/c1-5-13(4)14-10-11-17-19(18(14)20)22(12(2)3)15-8-6-7-9-16(15)23(17)21/h6-13H,5,20H2,1-4H3
InChIKeyGBEQPLZNUIOMNQ-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.10
Rot. Bonds3

About 2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine

2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine (PubChem CID 155297509) has the molecular formula C19H24NOPS and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine.

Molecular Properties

Compound Name2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine
PubChem CID155297509
Molecular FormulaC19H24NOPS
Molecular Weight345.45 g/mol
Exact Mass345.13
IUPAC Name2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine
SMILESCCC(C)c1ccc2c(c1N)P(C(C)C)c1ccccc1S2=O
InChIInChI=1S/C19H24NOPS/c1-5-13(4)14-10-11-17-19(18(14)20)22(12(2)3)15-8-6-7-9-16(15)23(17)21/h6-13H,5,20H2,1-4H3
InChIKeyGBEQPLZNUIOMNQ-UHFFFAOYSA-N
XLogP4.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylnaphthalen-1-amine
CID 142179577
4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline
CID 18538234
2-butan-2-ylphenol;formaldehyde
CID 66765994
4-butan-2-ylpyridine-2,3-diamine
CID 175182735
2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline
CID 18175359
1-butan-2-yl-2-propan-2-ylbenzene;ethane
CID 143715642
1-butan-2-yl-2-[(2-butan-2-ylphenyl)disulfanyl]benzene
CID 87179249
(2-butan-2-ylphenyl) N-methylcarbamate
CID 19588
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
2-amino-6-butan-2-ylphenol
CID 14993637
tris(2-butan-2-ylphenyl) phosphite
CID 18519322
2-(2-butan-2-ylphenoxy)-1-phenylethanamine
CID 43099395

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine?
The IUPAC name of 2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine (CID 155297509) is 2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine.
What is the SMILES notation for 2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine?
The canonical SMILES for 2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine is CCC(C)c1ccc2c(c1N)P(C(C)C)c1ccccc1S2=O.
What is the InChIKey of 2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine?
The InChIKey is GBEQPLZNUIOMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NOPS/c1-5-13(4)14-10-11-17-19(18(14)20)22(12(2)3)15-8-6-7-9-16(15)23(17)21/h6-13H,5,20H2,1-4H3.
What are the key properties of 2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine?
2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine has a molecular weight of 345.45 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-oxo-10-propan-2-ylbenzo[b][1,4]benzothiaphosphinin-1-amine is sourced from PubChem (CID 155297509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).