2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol

C14H22OS2 — CID 13420663

IUPAC2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol
SMILESOCCC1CCCC2=CC3(CCC21)SCCS3
InChIInChI=1S/C14H22OS2/c15-7-5-11-2-1-3-12-10-14(6-4-13(11)12)16-8-9-17-14/h10-11,13,15H,1-9H2
InChIKeyOFHCQMJHFDUWFK-UHFFFAOYSA-N
MW270.46 g/mol
LogP3.68
Rot. Bonds2

About 2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol

2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol (PubChem CID 13420663) has the molecular formula C14H22OS2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol.

Molecular Properties

Compound Name2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol
PubChem CID13420663
Molecular FormulaC14H22OS2
Molecular Weight270.46 g/mol
Exact Mass270.11
IUPAC Name2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol
SMILESOCCC1CCCC2=CC3(CCC21)SCCS3
InChIInChI=1S/C14H22OS2/c15-7-5-11-2-1-3-12-10-14(6-4-13(11)12)16-8-9-17-14/h10-11,13,15H,1-9H2
InChIKeyOFHCQMJHFDUWFK-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol?
The IUPAC name of 2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol (CID 13420663) is 2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol.
What is the SMILES notation for 2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol?
The canonical SMILES for 2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol is OCCC1CCCC2=CC3(CCC21)SCCS3.
What is the InChIKey of 2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol?
The InChIKey is OFHCQMJHFDUWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS2/c15-7-5-11-2-1-3-12-10-14(6-4-13(11)12)16-8-9-17-14/h10-11,13,15H,1-9H2.
What are the key properties of 2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol?
2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol has a molecular weight of 270.46 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[1,3-dithiolane-2,6'-2,3,4,7,8,8a-hexahydro-1H-naphthalene]-1'-ylethanol is sourced from PubChem (CID 13420663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).