(2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate

C17H20O2S — CID 14410037

IUPAC(2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate
SMILESCCCCc1cc(SC)c2ccccc2c1OC(C)=O
InChIInChI=1S/C17H20O2S/c1-4-5-8-13-11-16(20-3)14-9-6-7-10-15(14)17(13)19-12(2)18/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyWLXSSZSBDCIIFH-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.83
Rot. Bonds5

About (2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate

(2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate (PubChem CID 14410037) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is (2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate
PubChem CID14410037
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name(2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate
SMILESCCCCc1cc(SC)c2ccccc2c1OC(C)=O
InChIInChI=1S/C17H20O2S/c1-4-5-8-13-11-16(20-3)14-9-6-7-10-15(14)17(13)19-12(2)18/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyWLXSSZSBDCIIFH-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate?
The IUPAC name of (2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate (CID 14410037) is (2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate.
What is the SMILES notation for (2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate?
The canonical SMILES for (2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate is CCCCc1cc(SC)c2ccccc2c1OC(C)=O.
What is the InChIKey of (2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate?
The InChIKey is WLXSSZSBDCIIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-4-5-8-13-11-16(20-3)14-9-6-7-10-15(14)17(13)19-12(2)18/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of (2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate?
(2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate has a molecular weight of 288.41 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-4-methylsulfanylnaphthalen-1-yl) acetate is sourced from PubChem (CID 14410037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).