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

C13H20S2 — CID 53254807

IUPAC(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane]
SMILESC[C@@]12CC=CC[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/h2-3,11H,4-10H2,1H3/t11-,12+/m1/s1
InChIKeyBAFVNBDGQMVSTL-NEPJUHHUSA-N
MW240.44 g/mol
LogP4.32
Rot. Bonds

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

(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane] (PubChem CID 53254807) 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,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane].

Molecular Properties

Compound Name(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane]
PubChem CID53254807
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane]
SMILESC[C@@]12CC=CC[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/h2-3,11H,4-10H2,1H3/t11-,12+/m1/s1
InChIKeyBAFVNBDGQMVSTL-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'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane]?
The IUPAC name of (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane] (CID 53254807) is (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane].
What is the SMILES notation for (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane]?
The canonical SMILES for (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane] is C[C@@]12CC=CC[C@H]1C1(CCC2)SCCS1.
What is the InChIKey of (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane]?
The InChIKey is BAFVNBDGQMVSTL-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/h2-3,11H,4-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of (4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane]?
(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-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,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane] is sourced from PubChem (CID 53254807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).