(8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one

C14H20OS2 — CID 6553091

IUPAC(8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
SMILESC[C@]12CCC3(C=C1CCCC2=O)SCCCS3
InChIInChI=1S/C14H20OS2/c1-13-6-7-14(16-8-3-9-17-14)10-11(13)4-2-5-12(13)15/h10H,2-9H2,1H3/t13-/m0/s1
InChIKeyOGBMEMLVUANHNC-ZDUSSCGKSA-N
MW268.45 g/mol
LogP4.03
Rot. Bonds

About (8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one

(8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one (PubChem CID 6553091) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is (8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one.

Molecular Properties

Compound Name(8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
PubChem CID6553091
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name(8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
SMILESC[C@]12CCC3(C=C1CCCC2=O)SCCCS3
InChIInChI=1S/C14H20OS2/c1-13-6-7-14(16-8-3-9-17-14)10-11(13)4-2-5-12(13)15/h10H,2-9H2,1H3/t13-/m0/s1
InChIKeyOGBMEMLVUANHNC-ZDUSSCGKSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 (8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one?
The IUPAC name of (8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one (CID 6553091) is (8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one.
What is the SMILES notation for (8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one?
The canonical SMILES for (8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one is C[C@]12CCC3(C=C1CCCC2=O)SCCCS3.
What is the InChIKey of (8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one?
The InChIKey is OGBMEMLVUANHNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20OS2/c1-13-6-7-14(16-8-3-9-17-14)10-11(13)4-2-5-12(13)15/h10H,2-9H2,1H3/t13-/m0/s1.
What are the key properties of (8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one?
(8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one has a molecular weight of 268.45 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'aS)-8'a-methylspiro[1,3-dithiane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one is sourced from PubChem (CID 6553091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).