spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene]

C11H16S2 — CID 592347

IUPACspiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene]
SMILESC1=C2CCCCC2CC12SCCS2
InChIInChI=1S/C11H16S2/c1-2-4-10-8-11(7-9(10)3-1)12-5-6-13-11/h7,10H,1-6,8H2
InChIKeyDYGDTURBAVEMSL-UHFFFAOYSA-N
MW212.38 g/mol
LogP3.68
Rot. Bonds

About spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene]

spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene] (PubChem CID 592347) has the molecular formula C11H16S2 and a molecular weight of 212.38 g/mol. Its IUPAC name is spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene].

Molecular Properties

Compound Namespiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene]
PubChem CID592347
Molecular FormulaC11H16S2
Molecular Weight212.38 g/mol
Exact Mass212.07
IUPAC Namespiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene]
SMILESC1=C2CCCCC2CC12SCCS2
InChIInChI=1S/C11H16S2/c1-2-4-10-8-11(7-9(10)3-1)12-5-6-13-11/h7,10H,1-6,8H2
InChIKeyDYGDTURBAVEMSL-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(4aH)-Naphthalenone, 3,4,5,6,7,8-hexahydro-, dithiaethylene acetal
CID 607700
6-Methyl-9-prop-1-en-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 15625911
5-Cyclohexyl-2,3-dihydrothiophene
CID 10899091
Hexahydro-benzo[b]thiophene
CID 67855462
3-Cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429924
3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene
CID 134925316
(8R)-6-methyl-8-propan-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 134986299
6-[(E)-prop-1-enyl]-1,4-dithiaspiro[4.5]decane
CID 11745994
2-(2,6-Dimethylhept-5-EN-1-YL)-1,3-dithiolane
CID 15438874
1,3,3a,4,5,6-Hexahydro-2-benzothiophene
CID 59881969
5-Methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene
CID 66806704
6-Methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene
CID 89166432

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene]?
The IUPAC name of spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene] (CID 592347) is spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene].
What is the SMILES notation for spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene]?
The canonical SMILES for spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene] is C1=C2CCCCC2CC12SCCS2.
What is the InChIKey of spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene]?
The InChIKey is DYGDTURBAVEMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S2/c1-2-4-10-8-11(7-9(10)3-1)12-5-6-13-11/h7,10H,1-6,8H2.
What are the key properties of spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene]?
spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene] has a molecular weight of 212.38 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dithiolane-2,2'-1,4,5,6,7,7a-hexahydroindene] is sourced from PubChem (CID 592347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).