acetic acid;thianthrene;thianthrene 5-oxide

C26H20O3S4 — CID 159806519

IUPACacetic acid;thianthrene;thianthrene 5-oxide
SMILESCC(=O)O.O=S1c2ccccc2Sc2ccccc21.c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C12H8OS2.C12H8S2.C2H4O2/c13-15-11-7-3-1-5-9(11)14-10-6-2-4-8-12(10)15;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2(3)4/h1-8H;1-8H;1H3,(H,3,4)
InChIKeyICYZPVSZWSHQOX-UHFFFAOYSA-N
MW508.71 g/mol
LogP7.71
Rot. Bonds

About acetic acid;thianthrene;thianthrene 5-oxide

acetic acid;thianthrene;thianthrene 5-oxide (PubChem CID 159806519) has the molecular formula C26H20O3S4 and a molecular weight of 508.71 g/mol. Its IUPAC name is acetic acid;thianthrene;thianthrene 5-oxide.

Molecular Properties

Compound Nameacetic acid;thianthrene;thianthrene 5-oxide
PubChem CID159806519
Molecular FormulaC26H20O3S4
Molecular Weight508.71 g/mol
Exact Mass508.03
IUPAC Nameacetic acid;thianthrene;thianthrene 5-oxide
SMILESCC(=O)O.O=S1c2ccccc2Sc2ccccc21.c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C12H8OS2.C12H8S2.C2H4O2/c13-15-11-7-3-1-5-9(11)14-10-6-2-4-8-12(10)15;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2(3)4/h1-8H;1-8H;1H3,(H,3,4)
InChIKeyICYZPVSZWSHQOX-UHFFFAOYSA-N
XLogP7.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 88725230
trimethyl-(5-oxothianthren-1-yl)silane
CID 102323071
CID 160621349
CID 160621349
dihydroxy(oxo)phosphanium;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 175079585
N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide
CID 136797873
1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one
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acetic acid;stilbene
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2-thianthren-2-ylpropyl acetate
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propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate
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acetic acid;1,1'-biphenyl;ethane
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CID 174986322

Frequently Asked Questions

What is the IUPAC name of acetic acid;thianthrene;thianthrene 5-oxide?
The IUPAC name of acetic acid;thianthrene;thianthrene 5-oxide (CID 159806519) is acetic acid;thianthrene;thianthrene 5-oxide.
What is the SMILES notation for acetic acid;thianthrene;thianthrene 5-oxide?
The canonical SMILES for acetic acid;thianthrene;thianthrene 5-oxide is CC(=O)O.O=S1c2ccccc2Sc2ccccc21.c1ccc2c(c1)Sc1ccccc1S2.
What is the InChIKey of acetic acid;thianthrene;thianthrene 5-oxide?
The InChIKey is ICYZPVSZWSHQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8OS2.C12H8S2.C2H4O2/c13-15-11-7-3-1-5-9(11)14-10-6-2-4-8-12(10)15;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2(3)4/h1-8H;1-8H;1H3,(H,3,4).
What are the key properties of acetic acid;thianthrene;thianthrene 5-oxide?
acetic acid;thianthrene;thianthrene 5-oxide has a molecular weight of 508.71 g/mol, XLogP of 7.71, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;thianthrene;thianthrene 5-oxide is sourced from PubChem (CID 159806519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).