(4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone

C17H16O2S — CID 15373517

IUPAC(4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone
SMILESCC1(C)OC(C(=O)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C17H16O2S/c1-17(2)13-10-6-7-11-14(13)20-16(19-17)15(18)12-8-4-3-5-9-12/h3-11,16H,1-2H3
InChIKeyMJPDETVBKHMFDY-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.25
Rot. Bonds2

About (4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone

(4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone (PubChem CID 15373517) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone
PubChem CID15373517
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name(4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone
SMILESCC1(C)OC(C(=O)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C17H16O2S/c1-17(2)13-10-6-7-11-14(13)20-16(19-17)15(18)12-8-4-3-5-9-12/h3-11,16H,1-2H3
InChIKeyMJPDETVBKHMFDY-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone?
The IUPAC name of (4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone (CID 15373517) is (4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone.
What is the SMILES notation for (4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone?
The canonical SMILES for (4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone is CC1(C)OC(C(=O)c2ccccc2)Sc2ccccc21.
What is the InChIKey of (4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone?
The InChIKey is MJPDETVBKHMFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-17(2)13-10-6-7-11-14(13)20-16(19-17)15(18)12-8-4-3-5-9-12/h3-11,16H,1-2H3.
What are the key properties of (4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone?
(4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone has a molecular weight of 284.38 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone is sourced from PubChem (CID 15373517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).