(3-sulfanylnaphthalen-1-yl) acetate

C12H10O2S — CID 152863345

IUPAC(3-sulfanylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1cc(S)cc2ccccc12
InChIInChI=1S/C12H10O2S/c1-8(13)14-12-7-10(15)6-9-4-2-3-5-11(9)12/h2-7,15H,1H3
InChIKeyTXZALAALRJNXDX-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.05
Rot. Bonds1

About (3-sulfanylnaphthalen-1-yl) acetate

(3-sulfanylnaphthalen-1-yl) acetate (PubChem CID 152863345) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is (3-sulfanylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(3-sulfanylnaphthalen-1-yl) acetate
PubChem CID152863345
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name(3-sulfanylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1cc(S)cc2ccccc12
InChIInChI=1S/C12H10O2S/c1-8(13)14-12-7-10(15)6-9-4-2-3-5-11(9)12/h2-7,15H,1H3
InChIKeyTXZALAALRJNXDX-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-methylnaphthalen-1-yl) acetate
CID 14143439
(2,3-dimethyl-5-sulfanylphenyl) acetate
CID 134356913
[4-(3-acetyloxynaphthalen-1-yl)naphthalen-1-yl] acetate
CID 123134091
(2,3-dihydroxynaphthalen-1-yl) acetate
CID 154088408
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
(9-ethenylanthracen-1-yl) acetate
CID 87197961
(6-propan-2-ylnaphthalen-1-yl) acetate
CID 66701669
triphenylen-1-yl acetate
CID 87276472
(3-iodo-2-methylnaphthalen-1-yl) acetate
CID 118556797
(1-formylnaphthalen-2-yl) acetate
CID 2063426
methyl 4-(2-acetyloxyphenyl)naphthalene-2-carboxylate
CID 154942920
(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate
CID 92644445

Frequently Asked Questions

What is the IUPAC name of (3-sulfanylnaphthalen-1-yl) acetate?
The IUPAC name of (3-sulfanylnaphthalen-1-yl) acetate (CID 152863345) is (3-sulfanylnaphthalen-1-yl) acetate.
What is the SMILES notation for (3-sulfanylnaphthalen-1-yl) acetate?
The canonical SMILES for (3-sulfanylnaphthalen-1-yl) acetate is CC(=O)Oc1cc(S)cc2ccccc12.
What is the InChIKey of (3-sulfanylnaphthalen-1-yl) acetate?
The InChIKey is TXZALAALRJNXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c1-8(13)14-12-7-10(15)6-9-4-2-3-5-11(9)12/h2-7,15H,1H3.
What are the key properties of (3-sulfanylnaphthalen-1-yl) acetate?
(3-sulfanylnaphthalen-1-yl) acetate has a molecular weight of 218.28 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-sulfanylnaphthalen-1-yl) acetate is sourced from PubChem (CID 152863345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).