2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione

C19H17NO2S — CID 1387376

IUPAC2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1c1ccc(N2CCSCC2)cc1
InChIInChI=1S/C19H17NO2S/c21-18-15-3-1-2-4-16(15)19(22)17(18)13-5-7-14(8-6-13)20-9-11-23-12-10-20/h1-8,17H,9-12H2
InChIKeyYUHXSEXCBMIITN-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.40
Rot. Bonds2

About 2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione

2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione (PubChem CID 1387376) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione
PubChem CID1387376
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1c1ccc(N2CCSCC2)cc1
InChIInChI=1S/C19H17NO2S/c21-18-15-3-1-2-4-16(15)19(22)17(18)13-5-7-14(8-6-13)20-9-11-23-12-10-20/h1-8,17H,9-12H2
InChIKeyYUHXSEXCBMIITN-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethene;4-thiomorpholin-4-ylaniline
CID 156804699
4-(4-phenylsulfanylphenyl)thiomorpholine
CID 175943413
4-thiomorpholin-4-ylbenzenesulfonamide
CID 146142612
2-[4-(dimethylamino)phenyl]indene-1,3-dione
CID 622184
4-phenylthiomorpholine;pyrrolidine
CID 21333601
2-[4-(benzenesulfonyl)phenyl]indene-1,3-dione
CID 154089135
2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione
CID 168516267
(4-thiomorpholin-4-ylphenyl)methanol
CID 20684072
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
2-(4-ethoxyphenyl)indene-1,3-dione
CID 622331
13-phenyl-1,5,9-trithia-13-azacyclohexadecane
CID 44623274
6-morpholin-4-yl-2-phenylphenalene-1,3-dione
CID 3607848

Frequently Asked Questions

What is the IUPAC name of 2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione?
The IUPAC name of 2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione (CID 1387376) is 2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione.
What is the SMILES notation for 2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione?
The canonical SMILES for 2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione is O=C1c2ccccc2C(=O)C1c1ccc(N2CCSCC2)cc1.
What is the InChIKey of 2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione?
The InChIKey is YUHXSEXCBMIITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c21-18-15-3-1-2-4-16(15)19(22)17(18)13-5-7-14(8-6-13)20-9-11-23-12-10-20/h1-8,17H,9-12H2.
What are the key properties of 2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione?
2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione has a molecular weight of 323.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiomorpholin-4-ylphenyl)indene-1,3-dione is sourced from PubChem (CID 1387376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).