1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone

C13H12OS — CID 58488627

IUPAC1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(CS)cccc2c1
InChIInChI=1S/C13H12OS/c1-9(14)10-5-6-13-11(7-10)3-2-4-12(13)8-15/h2-7,15H,8H2,1H3
InChIKeyZMRURZDZUHZAHL-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.47
Rot. Bonds2

About 1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone

1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone (PubChem CID 58488627) has the molecular formula C13H12OS and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone
PubChem CID58488627
Molecular FormulaC13H12OS
Molecular Weight216.30 g/mol
Exact Mass216.06
IUPAC Name1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(CS)cccc2c1
InChIInChI=1S/C13H12OS/c1-9(14)10-5-6-13-11(7-10)3-2-4-12(13)8-15/h2-7,15H,8H2,1H3
InChIKeyZMRURZDZUHZAHL-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-aminonaphthalen-2-yl)ethanone
CID 115016880
(6-methoxynaphthalen-1-yl)methanethiol
CID 45117105
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone
CID 175243896
1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone
CID 156516594
N'-[2-(5-acetyl-2-methoxyphenyl)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 41264139
1-(6-hydroxy-5-methylnaphthalen-2-yl)ethanone
CID 130032637
1-(7-acetylanthracen-2-yl)ethanone
CID 139364083
phenanthren-1-ylmethanethiol
CID 57464699
(6-acetyl-2-sulfanylnaphthalen-1-yl) acetate
CID 54237653
1-(5-iodo-6-methoxynaphthalen-2-yl)ethanone
CID 163524039
1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone
CID 160630866

Frequently Asked Questions

What is the IUPAC name of 1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone?
The IUPAC name of 1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone (CID 58488627) is 1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone is CC(=O)c1ccc2c(CS)cccc2c1.
What is the InChIKey of 1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone?
The InChIKey is ZMRURZDZUHZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-9(14)10-5-6-13-11(7-10)3-2-4-12(13)8-15/h2-7,15H,8H2,1H3.
What are the key properties of 1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone?
1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone has a molecular weight of 216.30 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone is sourced from PubChem (CID 58488627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).