diphenylmethanone;2-methyl-1,3-dithiane

C18H20OS2 — CID 87291576

IUPACdiphenylmethanone;2-methyl-1,3-dithiane
SMILESCC1SCCCS1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C5H10S2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-6-3-2-4-7-5/h1-10H;5H,2-4H2,1H3
InChIKeyQEDUAVRUPBBQJO-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.12
Rot. Bonds2

About diphenylmethanone;2-methyl-1,3-dithiane

diphenylmethanone;2-methyl-1,3-dithiane (PubChem CID 87291576) has the molecular formula C18H20OS2 and a molecular weight of 316.49 g/mol. Its IUPAC name is diphenylmethanone;2-methyl-1,3-dithiane.

Molecular Properties

Compound Namediphenylmethanone;2-methyl-1,3-dithiane
PubChem CID87291576
Molecular FormulaC18H20OS2
Molecular Weight316.49 g/mol
Exact Mass316.10
IUPAC Namediphenylmethanone;2-methyl-1,3-dithiane
SMILESCC1SCCCS1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C5H10S2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-6-3-2-4-7-5/h1-10H;5H,2-4H2,1H3
InChIKeyQEDUAVRUPBBQJO-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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cobalt(2+);diphenylmethanone
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diphenylmethanone;gold
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bis(diphenylmethanone);dihydrochloride
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diphenylmethanone;hydron;fluoride
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magnesium;diphenylmethanone;hydride
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5-(1,3-dithian-2-yl)pentyl benzoate
CID 122401545

Frequently Asked Questions

What is the IUPAC name of diphenylmethanone;2-methyl-1,3-dithiane?
The IUPAC name of diphenylmethanone;2-methyl-1,3-dithiane (CID 87291576) is diphenylmethanone;2-methyl-1,3-dithiane.
What is the SMILES notation for diphenylmethanone;2-methyl-1,3-dithiane?
The canonical SMILES for diphenylmethanone;2-methyl-1,3-dithiane is CC1SCCCS1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanone;2-methyl-1,3-dithiane?
The InChIKey is QEDUAVRUPBBQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C5H10S2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-6-3-2-4-7-5/h1-10H;5H,2-4H2,1H3.
What are the key properties of diphenylmethanone;2-methyl-1,3-dithiane?
diphenylmethanone;2-methyl-1,3-dithiane has a molecular weight of 316.49 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanone;2-methyl-1,3-dithiane is sourced from PubChem (CID 87291576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).