3-naphthalen-1-ylsulfanylbenzene-1,2-diol

C16H12O2S — CID 174889170

IUPAC3-naphthalen-1-ylsulfanylbenzene-1,2-diol
SMILESOc1cccc(Sc2cccc3ccccc23)c1O
InChIInChI=1S/C16H12O2S/c17-13-8-4-10-15(16(13)18)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10,17-18H
InChIKeyCYYBADNPIIEJPR-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.40
Rot. Bonds2

About 3-naphthalen-1-ylsulfanylbenzene-1,2-diol

3-naphthalen-1-ylsulfanylbenzene-1,2-diol (PubChem CID 174889170) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-naphthalen-1-ylsulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name3-naphthalen-1-ylsulfanylbenzene-1,2-diol
PubChem CID174889170
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name3-naphthalen-1-ylsulfanylbenzene-1,2-diol
SMILESOc1cccc(Sc2cccc3ccccc23)c1O
InChIInChI=1S/C16H12O2S/c17-13-8-4-10-15(16(13)18)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10,17-18H
InChIKeyCYYBADNPIIEJPR-UHFFFAOYSA-N
XLogP4.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-4-naphthalen-1-ylsulfanylcyclohepta-2,4,6-trien-1-one
CID 155279281
2-chloro-4-naphthalen-1-ylsulfanylnaphthalen-1-ol
CID 70015701
3-naphthalen-1-ylsulfanylphenol
CID 126704011
2-naphthalen-1-ylsulfanylnaphthalene-1-thiol
CID 57475542
tetrakis(naphthalen-1-ol);titanium
CID 18400436
naphthalene;naphthalen-1-ol
CID 174561564
N-methyl-2-naphthalen-1-ylsulfanylbenzamide
CID 2801926
benzene-1,2,3-triol;naphthalene
CID 157155506
naphthalen-1-yl thiohypofluorite
CID 142394158
azanylidyne(naphthalen-1-yl)-λ4-sulfane
CID 158900561
bis(naphthalen-1-ol);titanium(2+);dichloride
CID 21243627
3-hydroxysulfanylbenzene-1,2-diol
CID 18938552

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-ylsulfanylbenzene-1,2-diol?
The IUPAC name of 3-naphthalen-1-ylsulfanylbenzene-1,2-diol (CID 174889170) is 3-naphthalen-1-ylsulfanylbenzene-1,2-diol.
What is the SMILES notation for 3-naphthalen-1-ylsulfanylbenzene-1,2-diol?
The canonical SMILES for 3-naphthalen-1-ylsulfanylbenzene-1,2-diol is Oc1cccc(Sc2cccc3ccccc23)c1O.
What is the InChIKey of 3-naphthalen-1-ylsulfanylbenzene-1,2-diol?
The InChIKey is CYYBADNPIIEJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c17-13-8-4-10-15(16(13)18)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10,17-18H.
What are the key properties of 3-naphthalen-1-ylsulfanylbenzene-1,2-diol?
3-naphthalen-1-ylsulfanylbenzene-1,2-diol has a molecular weight of 268.34 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-ylsulfanylbenzene-1,2-diol is sourced from PubChem (CID 174889170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).