6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one

C17H20O2S2 — CID 2820596

IUPAC6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one
SMILESCC(C)(C)C(=O)CSC1=CC(=O)CC(c2ccccc2)S1
InChIInChI=1S/C17H20O2S2/c1-17(2,3)15(19)11-20-16-10-13(18)9-14(21-16)12-7-5-4-6-8-12/h4-8,10,14H,9,11H2,1-3H3
InChIKeySLKSLFNFERHPAK-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.62
Rot. Bonds4

About 6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one

6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one (PubChem CID 2820596) has the molecular formula C17H20O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one.

Molecular Properties

Compound Name6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one
PubChem CID2820596
Molecular FormulaC17H20O2S2
Molecular Weight320.48 g/mol
Exact Mass320.09
IUPAC Name6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one
SMILESCC(C)(C)C(=O)CSC1=CC(=O)CC(c2ccccc2)S1
InChIInChI=1S/C17H20O2S2/c1-17(2,3)15(19)11-20-16-10-13(18)9-14(21-16)12-7-5-4-6-8-12/h4-8,10,14H,9,11H2,1-3H3
InChIKeySLKSLFNFERHPAK-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one?
The IUPAC name of 6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one (CID 2820596) is 6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one.
What is the SMILES notation for 6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one?
The canonical SMILES for 6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one is CC(C)(C)C(=O)CSC1=CC(=O)CC(c2ccccc2)S1.
What is the InChIKey of 6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one?
The InChIKey is SLKSLFNFERHPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S2/c1-17(2,3)15(19)11-20-16-10-13(18)9-14(21-16)12-7-5-4-6-8-12/h4-8,10,14H,9,11H2,1-3H3.
What are the key properties of 6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one?
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one has a molecular weight of 320.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one is sourced from PubChem (CID 2820596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).