2,2-dimethyl-6-phenylthian-4-one

C13H16OS — CID 6421978

IUPAC2,2-dimethyl-6-phenylthian-4-one
SMILESCC1(C)CC(=O)CC(c2ccccc2)S1
InChIInChI=1S/C13H16OS/c1-13(2)9-11(14)8-12(15-13)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyINEXSFKPSHXRHP-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.60
Rot. Bonds1

About 2,2-dimethyl-6-phenylthian-4-one

2,2-dimethyl-6-phenylthian-4-one (PubChem CID 6421978) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 2,2-dimethyl-6-phenylthian-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-phenylthian-4-one
PubChem CID6421978
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name2,2-dimethyl-6-phenylthian-4-one
SMILESCC1(C)CC(=O)CC(c2ccccc2)S1
InChIInChI=1S/C13H16OS/c1-13(2)9-11(14)8-12(15-13)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyINEXSFKPSHXRHP-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-phenylthian-4-one?
The IUPAC name of 2,2-dimethyl-6-phenylthian-4-one (CID 6421978) is 2,2-dimethyl-6-phenylthian-4-one.
What is the SMILES notation for 2,2-dimethyl-6-phenylthian-4-one?
The canonical SMILES for 2,2-dimethyl-6-phenylthian-4-one is CC1(C)CC(=O)CC(c2ccccc2)S1.
What is the InChIKey of 2,2-dimethyl-6-phenylthian-4-one?
The InChIKey is INEXSFKPSHXRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-13(2)9-11(14)8-12(15-13)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-phenylthian-4-one?
2,2-dimethyl-6-phenylthian-4-one has a molecular weight of 220.34 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-phenylthian-4-one is sourced from PubChem (CID 6421978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).