6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene

C12H18S2 — CID 138482867

IUPAC6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene
SMILESC1=C(C2CCCSC2)C2CCCC1S2
InChIInChI=1S/C12H18S2/c1-4-10-7-11(12(5-1)14-10)9-3-2-6-13-8-9/h7,9-10,12H,1-6,8H2
InChIKeyWQIAJGFMKTUVAH-UHFFFAOYSA-N
MW226.41 g/mol
LogP3.72
Rot. Bonds1

About 6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene

6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene (PubChem CID 138482867) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene
PubChem CID138482867
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene
SMILESC1=C(C2CCCSC2)C2CCCC1S2
InChIInChI=1S/C12H18S2/c1-4-10-7-11(12(5-1)14-10)9-3-2-6-13-8-9/h7,9-10,12H,1-6,8H2
InChIKeyWQIAJGFMKTUVAH-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 53.72
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

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2-[(4S)-4-methylcyclohexen-1-yl]thiolane
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(5R)-2-(cyclohexen-1-yl)-5-cyclohex-2-en-1-ylthiolane
CID 144440910
ethane;3-[(E)-hex-2-en-3-yl]thiane
CID 144975700
3-Ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene
CID 178015797
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Frequently Asked Questions

What is the IUPAC name of 6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene?
The IUPAC name of 6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene (CID 138482867) is 6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for 6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for 6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene is C1=C(C2CCCSC2)C2CCCC1S2.
What is the InChIKey of 6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene?
The InChIKey is WQIAJGFMKTUVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-4-10-7-11(12(5-1)14-10)9-3-2-6-13-8-9/h7,9-10,12H,1-6,8H2.
What are the key properties of 6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene?
6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene has a molecular weight of 226.41 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(thian-3-yl)-8-thiabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 138482867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).