spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane]

C13H18S — CID 146167546

IUPACspiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane]
SMILESC1=CC2C3CC3C1SC21CCCCC1
InChIInChI=1S/C13H18S/c1-2-6-13(7-3-1)11-4-5-12(14-13)10-8-9(10)11/h4-5,9-12H,1-3,6-8H2
InChIKeyLELTXJRSHWQPEV-UHFFFAOYSA-N
MW206.35 g/mol
LogP3.63
Rot. Bonds

About spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane]

spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane] (PubChem CID 146167546) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane].

Molecular Properties

Compound Namespiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane]
PubChem CID146167546
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Namespiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane]
SMILESC1=CC2C3CC3C1SC21CCCCC1
InChIInChI=1S/C13H18S/c1-2-6-13(7-3-1)11-4-5-12(14-13)10-8-9(10)11/h4-5,9-12H,1-3,6-8H2
InChIKeyLELTXJRSHWQPEV-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Thiatricyclo[3.2.2.02,4]non-8-ene
CID 129721385
1,2,4a,6,7,7a,11a,11b-Octahydrobenzo[d][1]benzothiepine
CID 53712380
3-Cyclohex-2-en-1-ylthiane
CID 54372815
5-[4-(2-Cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene
CID 123960688

Frequently Asked Questions

What is the IUPAC name of spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane]?
The IUPAC name of spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane] (CID 146167546) is spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane].
What is the SMILES notation for spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane]?
The canonical SMILES for spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane] is C1=CC2C3CC3C1SC21CCCCC1.
What is the InChIKey of spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane]?
The InChIKey is LELTXJRSHWQPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-2-6-13(7-3-1)11-4-5-12(14-13)10-8-9(10)11/h4-5,9-12H,1-3,6-8H2.
What are the key properties of spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane]?
spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane] has a molecular weight of 206.35 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane] is sourced from PubChem (CID 146167546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).