2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane

C15H24OS — CID 130305299

IUPAC2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane
SMILESC1=CC(OCC2CCCS2)C2CCCCC2C1
InChIInChI=1S/C15H24OS/c1-2-8-14-12(5-1)6-3-9-15(14)16-11-13-7-4-10-17-13/h3,9,12-15H,1-2,4-8,10-11H2
InChIKeyMBLIGVJECSHNMK-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.03
Rot. Bonds3

About 2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane

2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane (PubChem CID 130305299) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane.

Molecular Properties

Compound Name2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane
PubChem CID130305299
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane
SMILESC1=CC(OCC2CCCS2)C2CCCCC2C1
InChIInChI=1S/C15H24OS/c1-2-8-14-12(5-1)6-3-9-15(14)16-11-13-7-4-10-17-13/h3,9,12-15H,1-2,4-8,10-11H2
InChIKeyMBLIGVJECSHNMK-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane?
The IUPAC name of 2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane (CID 130305299) is 2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane.
What is the SMILES notation for 2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane?
The canonical SMILES for 2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane is C1=CC(OCC2CCCS2)C2CCCCC2C1.
What is the InChIKey of 2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane?
The InChIKey is MBLIGVJECSHNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-2-8-14-12(5-1)6-3-9-15(14)16-11-13-7-4-10-17-13/h3,9,12-15H,1-2,4-8,10-11H2.
What are the key properties of 2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane?
2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane has a molecular weight of 252.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yloxymethyl)thiolane is sourced from PubChem (CID 130305299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).