(6-acetyl-2-sulfanylnaphthalen-1-yl) acetate

C14H12O3S — CID 54237653

IUPAC(6-acetyl-2-sulfanylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(S)ccc2cc(C(C)=O)ccc12
InChIInChI=1S/C14H12O3S/c1-8(15)10-3-5-12-11(7-10)4-6-13(18)14(12)17-9(2)16/h3-7,18H,1-2H3
InChIKeyQNRVLMXHYHWDKV-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.26
Rot. Bonds2

About (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate

(6-acetyl-2-sulfanylnaphthalen-1-yl) acetate (PubChem CID 54237653) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(6-acetyl-2-sulfanylnaphthalen-1-yl) acetate
PubChem CID54237653
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name(6-acetyl-2-sulfanylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(S)ccc2cc(C(C)=O)ccc12
InChIInChI=1S/C14H12O3S/c1-8(15)10-3-5-12-11(7-10)4-6-13(18)14(12)17-9(2)16/h3-7,18H,1-2H3
InChIKeyQNRVLMXHYHWDKV-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,4-bis(sulfanyl)phenyl]ethanone
CID 158371144
1-(6-hydroxy-5-propylnaphthalen-2-yl)ethanone
CID 125472648
1-(7-acetylanthracen-2-yl)ethanone
CID 139364083
1-(6-hydroxy-5-methylnaphthalen-2-yl)ethanone
CID 130032637
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
1-(6-methoxy-5-methylnaphthalen-2-yl)ethanone
CID 20641233
1-(5-iodo-6-methoxynaphthalen-2-yl)ethanone
CID 163524039
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
1-(1-chloroisoquinolin-6-yl)ethanone
CID 119018146
1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone
CID 58488627
1-(5-aminonaphthalen-2-yl)ethanone
CID 115016880
5-acetyl-2-sulfanylbenzonitrile
CID 22351660

Frequently Asked Questions

What is the IUPAC name of (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate?
The IUPAC name of (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate (CID 54237653) is (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate.
What is the SMILES notation for (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate?
The canonical SMILES for (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate is CC(=O)Oc1c(S)ccc2cc(C(C)=O)ccc12.
What is the InChIKey of (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate?
The InChIKey is QNRVLMXHYHWDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-8(15)10-3-5-12-11(7-10)4-6-13(18)14(12)17-9(2)16/h3-7,18H,1-2H3.
What are the key properties of (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate?
(6-acetyl-2-sulfanylnaphthalen-1-yl) acetate has a molecular weight of 260.31 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-2-sulfanylnaphthalen-1-yl) acetate is sourced from PubChem (CID 54237653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).