(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]

C13H18S2 — CID 123780475

IUPAC(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]
SMILESC=C1CCC2=CC3(CC[C@]12C)SCCS3
InChIInChI=1S/C13H18S2/c1-10-3-4-11-9-13(14-7-8-15-13)6-5-12(10,11)2/h9H,1,3-8H2,2H3/t12-/m1/s1
InChIKeyBUTWAYVBIUSFBE-GFCCVEGCSA-N
MW238.42 g/mol
LogP4.24
Rot. Bonds

About (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]

(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane] (PubChem CID 123780475) has the molecular formula C13H18S2 and a molecular weight of 238.42 g/mol. Its IUPAC name is (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane].

Molecular Properties

Compound Name(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]
PubChem CID123780475
Molecular FormulaC13H18S2
Molecular Weight238.42 g/mol
Exact Mass238.08
IUPAC Name(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]
SMILESC=C1CCC2=CC3(CC[C@]12C)SCCS3
InChIInChI=1S/C13H18S2/c1-10-3-4-11-9-13(14-7-8-15-13)6-5-12(10,11)2/h9H,1,3-8H2,2H3/t12-/m1/s1
InChIKeyBUTWAYVBIUSFBE-GFCCVEGCSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 54.24
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 (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]?
The IUPAC name of (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane] (CID 123780475) is (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane].
What is the SMILES notation for (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]?
The canonical SMILES for (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane] is C=C1CCC2=CC3(CC[C@]12C)SCCS3.
What is the InChIKey of (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]?
The InChIKey is BUTWAYVBIUSFBE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18S2/c1-10-3-4-11-9-13(14-7-8-15-13)6-5-12(10,11)2/h9H,1,3-8H2,2H3/t12-/m1/s1.
What are the key properties of (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]?
(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane] has a molecular weight of 238.42 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane] is sourced from PubChem (CID 123780475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).