4,4-dimethyl-2-phenyl-3,1-benzoxathiine

C16H16OS — CID 15373515

IUPAC4,4-dimethyl-2-phenyl-3,1-benzoxathiine
SMILESCC1(C)OC(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C16H16OS/c1-16(2)13-10-6-7-11-14(13)18-15(17-16)12-8-4-3-5-9-12/h3-11,15H,1-2H3
InChIKeyDEONUVCEBVJCCE-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.74
Rot. Bonds1

About 4,4-dimethyl-2-phenyl-3,1-benzoxathiine

4,4-dimethyl-2-phenyl-3,1-benzoxathiine (PubChem CID 15373515) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 4,4-dimethyl-2-phenyl-3,1-benzoxathiine.

Molecular Properties

Compound Name4,4-dimethyl-2-phenyl-3,1-benzoxathiine
PubChem CID15373515
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name4,4-dimethyl-2-phenyl-3,1-benzoxathiine
SMILESCC1(C)OC(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C16H16OS/c1-16(2)13-10-6-7-11-14(13)18-15(17-16)12-8-4-3-5-9-12/h3-11,15H,1-2H3
InChIKeyDEONUVCEBVJCCE-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S*,4R*,6R*)-2-((Ethylthio)methyl)tetrahydro-4,6-diphenyl-2H-pyran-4-ol
CID 46224069
2H-Thiopyranium, tetrahydro-4-(diphenylmethoxy)-1-methyl-, iodide
CID 3087759
2,2-dimethyl-4H-3,1-benzoxathiine
CID 11052247
1,3-Benzothioxan
CID 21887712
2-methyl-4H-3,1-benzoxathiine
CID 85763505
6-Methyl-4-phenyl-4-thiochromanol
CID 347254
(2R,3S)-2-Phenyl-3-((4-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran
CID 85090297
(2R,3S)-2-(2-Fluorophenyl)-3-(phenylthio)tetrahydro-2H-pyran
CID 85090299
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
[(2-Ethoxy-2-phenylethyl)sulfanyl]benzene
CID 13207462
2h-1-Benzothiopyran-4-ol,3,4-dihydro-2-phenyl-
CID 76852718
2-(2-phenylethyl)-4H-3,1-benzoxathiine
CID 85763510

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-phenyl-3,1-benzoxathiine?
The IUPAC name of 4,4-dimethyl-2-phenyl-3,1-benzoxathiine (CID 15373515) is 4,4-dimethyl-2-phenyl-3,1-benzoxathiine.
What is the SMILES notation for 4,4-dimethyl-2-phenyl-3,1-benzoxathiine?
The canonical SMILES for 4,4-dimethyl-2-phenyl-3,1-benzoxathiine is CC1(C)OC(c2ccccc2)Sc2ccccc21.
What is the InChIKey of 4,4-dimethyl-2-phenyl-3,1-benzoxathiine?
The InChIKey is DEONUVCEBVJCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-16(2)13-10-6-7-11-14(13)18-15(17-16)12-8-4-3-5-9-12/h3-11,15H,1-2H3.
What are the key properties of 4,4-dimethyl-2-phenyl-3,1-benzoxathiine?
4,4-dimethyl-2-phenyl-3,1-benzoxathiine has a molecular weight of 256.37 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-phenyl-3,1-benzoxathiine is sourced from PubChem (CID 15373515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).