(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane]

C13H20S2 — CID 53254973

IUPAC(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane]
SMILESC[C@@]12C=CCC[C@H]1C1(CCC2)SCCS1
InChIInChI=1S/C13H20S2/c1-12-6-3-2-5-11(12)13(8-4-7-12)14-9-10-15-13/h3,6,11H,2,4-5,7-10H2,1H3/t11-,12+/m1/s1
InChIKeyLNZLNJINMCXKSS-NEPJUHHUSA-N
MW240.44 g/mol
LogP4.32
Rot. Bonds

About (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane]

(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane] (PubChem CID 53254973) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane].

Molecular Properties

Compound Name(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane]
PubChem CID53254973
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane]
SMILESC[C@@]12C=CCC[C@H]1C1(CCC2)SCCS1
InChIInChI=1S/C13H20S2/c1-12-6-3-2-5-11(12)13(8-4-7-12)14-9-10-15-13/h3,6,11H,2,4-5,7-10H2,1H3/t11-,12+/m1/s1
InChIKeyLNZLNJINMCXKSS-NEPJUHHUSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane] with MolForge

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Related Compounds

(4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]
CID 46217590
(6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine
CID 134985998
CID 178270023
CID 178270023
4alpha,8alpha-(Methanothiomethano)naphthalene, 1,2,3,4,5,8-hexahydro-
CID 140289
4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane)
CID 4182495
1,4-Dithiadispiro[4.1.57.35]pentadec-8-ene
CID 87210620
2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane
CID 155476380
3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole
CID 174272747
CID 824812
CID 824812
CID 824813
CID 824813
12'-Methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene]
CID 10423929
2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane
CID 10934543

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane]?
The IUPAC name of (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane] (CID 53254973) is (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane].
What is the SMILES notation for (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane]?
The canonical SMILES for (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane] is C[C@@]12C=CCC[C@H]1C1(CCC2)SCCS1.
What is the InChIKey of (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane]?
The InChIKey is LNZLNJINMCXKSS-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20S2/c1-12-6-3-2-5-11(12)13(8-4-7-12)14-9-10-15-13/h3,6,11H,2,4-5,7-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane]?
(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane] has a molecular weight of 240.44 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane] is sourced from PubChem (CID 53254973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).