1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone

C13H12O3S — CID 12715520

IUPAC1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C13H12O3S/c1-17(16)8-13(15)11-6-9-4-2-3-5-10(9)7-12(11)14/h2-7,14H,8H2,1H3
InChIKeyKNPCGHTXXDZOGU-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.11
Rot. Bonds3

About 1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone

1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone (PubChem CID 12715520) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone.

Molecular Properties

Compound Name1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone
PubChem CID12715520
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C13H12O3S/c1-17(16)8-13(15)11-6-9-4-2-3-5-10(9)7-12(11)14/h2-7,14H,8H2,1H3
InChIKeyKNPCGHTXXDZOGU-UHFFFAOYSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxynaphthalen-2-yl)-3-methylbutan-1-one
CID 58544370
3-amino-1-(3-hydroxynaphthalen-2-yl)propan-1-one
CID 117306698
1-(2-aminophenyl)-2-methylsulfinylethanone
CID 14358427
methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate
CID 58209954
3-hydroxynaphthalene-2-carboxamide
CID 19317
CID 69256301
CID 69256301
sodium naphthalene-2,3-diol
CID 23069442
naphthalene-2,3-diol;titanium
CID 87616563
1-(2,5-dichlorophenyl)-2-methylsulfinylethanone
CID 64639765
3-hydroxy-N-methyl-N-propylnaphthalene-2-carboxamide
CID 43624990
N-(2,2-dimethylpropyl)-3-hydroxynaphthalene-2-carboxamide
CID 61166883
CID 59952147
CID 59952147

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone?
The IUPAC name of 1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone (CID 12715520) is 1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone.
What is the SMILES notation for 1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone?
The canonical SMILES for 1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone is CS(=O)CC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of 1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone?
The InChIKey is KNPCGHTXXDZOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-17(16)8-13(15)11-6-9-4-2-3-5-10(9)7-12(11)14/h2-7,14H,8H2,1H3.
What are the key properties of 1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone?
1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone has a molecular weight of 248.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone is sourced from PubChem (CID 12715520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).