3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one

C18H18OSSe — CID 101227512

IUPAC3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one
SMILESCC(C)([Se]c1ccccc1)C1CSc2ccccc2C1=O
InChIInChI=1S/C18H18OSSe/c1-18(2,21-13-8-4-3-5-9-13)15-12-20-16-11-7-6-10-14(16)17(15)19/h3-11,15H,12H2,1-2H3
InChIKeyZOKXNDZCMAENLG-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.82
Rot. Bonds3

About 3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one

3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one (PubChem CID 101227512) has the molecular formula C18H18OSSe and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one
PubChem CID101227512
Molecular FormulaC18H18OSSe
Molecular Weight361.37 g/mol
Exact Mass362.02
IUPAC Name3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one
SMILESCC(C)([Se]c1ccccc1)C1CSc2ccccc2C1=O
InChIInChI=1S/C18H18OSSe/c1-18(2,21-13-8-4-3-5-9-13)15-12-20-16-11-7-6-10-14(16)17(15)19/h3-11,15H,12H2,1-2H3
InChIKeyZOKXNDZCMAENLG-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one (CID 101227512) is 3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one is CC(C)([Se]c1ccccc1)C1CSc2ccccc2C1=O.
What is the InChIKey of 3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one?
The InChIKey is ZOKXNDZCMAENLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OSSe/c1-18(2,21-13-8-4-3-5-9-13)15-12-20-16-11-7-6-10-14(16)17(15)19/h3-11,15H,12H2,1-2H3.
What are the key properties of 3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one?
3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one has a molecular weight of 361.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylselanylpropan-2-yl)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 101227512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).