2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one

C17H12O3S — CID 155279281

IUPAC2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one
SMILESO=c1cccc(Sc2cccc3ccccc23)c(O)c1O
InChIInChI=1S/C17H12O3S/c18-13-8-4-10-15(17(20)16(13)19)21-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H2,18,19,20)
InChIKeyDPBRWLFSBODPPT-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.76
Rot. Bonds2

About 2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one

2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one (PubChem CID 155279281) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one
PubChem CID155279281
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC Name2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one
SMILESO=c1cccc(Sc2cccc3ccccc23)c(O)c1O
InChIInChI=1S/C17H12O3S/c18-13-8-4-10-15(17(20)16(13)19)21-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H2,18,19,20)
InChIKeyDPBRWLFSBODPPT-UHFFFAOYSA-N
XLogP3.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-naphthalen-1-ylsulfanylbenzene-1,2-diol
CID 174889170
2-chloro-4-naphthalen-1-ylsulfanylnaphthalen-1-ol
CID 70015701
2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one
CID 155279274
4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one
CID 155718904
2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one
CID 155279293
3-naphthalen-1-ylsulfanylphenol
CID 126704011
N-methyl-2-naphthalen-1-ylsulfanylbenzamide
CID 2801926
2-naphthalen-1-ylsulfanylnaphthalene-1-thiol
CID 57475542
1-(4-naphthalen-1-ylsulfanylphenyl)ethanone
CID 53343510
2-naphthalen-1-ylsulfanylacetaldehyde
CID 57268910
naphthalen-1-yl thiohypofluorite
CID 142394158
azanylidyne(naphthalen-1-yl)-λ4-sulfane
CID 158900561

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one (CID 155279281) is 2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one is O=c1cccc(Sc2cccc3ccccc23)c(O)c1O.
What is the InChIKey of 2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one?
The InChIKey is DPBRWLFSBODPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S/c18-13-8-4-10-15(17(20)16(13)19)21-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H2,18,19,20).
What are the key properties of 2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one?
2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one has a molecular weight of 296.35 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 155279281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).