2-(2-butoxynaphthalen-1-yl)thiolane

C18H22OS — CID 23149396

IUPAC2-(2-butoxynaphthalen-1-yl)thiolane
SMILESCCCCOc1ccc2ccccc2c1C1CCCS1
InChIInChI=1S/C18H22OS/c1-2-3-12-19-16-11-10-14-7-4-5-8-15(14)18(16)17-9-6-13-20-17/h4-5,7-8,10-11,17H,2-3,6,9,12-13H2,1H3
InChIKeySQNBZDVODXDCRD-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.59
Rot. Bonds5

About 2-(2-butoxynaphthalen-1-yl)thiolane

2-(2-butoxynaphthalen-1-yl)thiolane (PubChem CID 23149396) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-(2-butoxynaphthalen-1-yl)thiolane.

Molecular Properties

Compound Name2-(2-butoxynaphthalen-1-yl)thiolane
PubChem CID23149396
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name2-(2-butoxynaphthalen-1-yl)thiolane
SMILESCCCCOc1ccc2ccccc2c1C1CCCS1
InChIInChI=1S/C18H22OS/c1-2-3-12-19-16-11-10-14-7-4-5-8-15(14)18(16)17-9-6-13-20-17/h4-5,7-8,10-11,17H,2-3,6,9,12-13H2,1H3
InChIKeySQNBZDVODXDCRD-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxynaphthalen-1-yl)thiolane?
The IUPAC name of 2-(2-butoxynaphthalen-1-yl)thiolane (CID 23149396) is 2-(2-butoxynaphthalen-1-yl)thiolane.
What is the SMILES notation for 2-(2-butoxynaphthalen-1-yl)thiolane?
The canonical SMILES for 2-(2-butoxynaphthalen-1-yl)thiolane is CCCCOc1ccc2ccccc2c1C1CCCS1.
What is the InChIKey of 2-(2-butoxynaphthalen-1-yl)thiolane?
The InChIKey is SQNBZDVODXDCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/c1-2-3-12-19-16-11-10-14-7-4-5-8-15(14)18(16)17-9-6-13-20-17/h4-5,7-8,10-11,17H,2-3,6,9,12-13H2,1H3.
What are the key properties of 2-(2-butoxynaphthalen-1-yl)thiolane?
2-(2-butoxynaphthalen-1-yl)thiolane has a molecular weight of 286.44 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxynaphthalen-1-yl)thiolane is sourced from PubChem (CID 23149396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).