spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene]

C12H18S2 — CID 607700

IUPACspiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene]
SMILESC1=C2CCCCC2CCC12SCCS2
InChIInChI=1S/C12H18S2/c1-2-4-11-9-12(13-7-8-14-12)6-5-10(11)3-1/h9-10H,1-8H2
InChIKeyCWRFAASAPHQWKK-UHFFFAOYSA-N
MW226.41 g/mol
LogP4.07
Rot. Bonds

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

spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene] (PubChem CID 607700) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene].

Molecular Properties

Compound Namespiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene]
PubChem CID607700
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Namespiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene]
SMILESC1=C2CCCCC2CCC12SCCS2
InChIInChI=1S/C12H18S2/c1-2-4-11-9-12(13-7-8-14-12)6-5-10(11)3-1/h9-10H,1-8H2
InChIKeyCWRFAASAPHQWKK-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene] with MolForge

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Related Compounds

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
3-Methyl-2-thiabicyclo[4.4.0]dec-3-ene
CID 12570890
3-Cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429924
(4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]
CID 46217590
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606
(8R)-6-methyl-8-propan-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 134986299
CID 178270023
CID 178270023
Spiro(bicyclo[4.3.0]non-6-ene)-7,2'-(1,3-dithiolane)
CID 592347
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
2-[(4S)-4-methylcyclohexen-1-yl]thiolane
CID 90274210

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene]?
The IUPAC name of spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene] (CID 607700) is spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene].
What is the SMILES notation for spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene]?
The canonical SMILES for spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene] is C1=C2CCCCC2CCC12SCCS2.
What is the InChIKey of spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene]?
The InChIKey is CWRFAASAPHQWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-2-4-11-9-12(13-7-8-14-12)6-5-10(11)3-1/h9-10H,1-8H2.
What are the key properties of spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene]?
spiro[1,3-dithiolane-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene] has a molecular weight of 226.41 g/mol, XLogP of 4.07, 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-2,7'-2,3,4,4a,5,6-hexahydro-1H-naphthalene] is sourced from PubChem (CID 607700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).