2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane

C13H20S2 — CID 134831164

IUPAC2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane
SMILESC1=C\C[C@@H](CCC2SCCS2)/C=C\CC/1
InChIInChI=1S/C13H20S2/c1-2-4-6-12(7-5-3-1)8-9-13-14-10-11-15-13/h2,4-5,7,12-13H,1,3,6,8-11H2/b4-2-,7-5-/t12-/m1/s1
InChIKeyFBACVPKMSUIUIH-CCTUOEMJSA-N
MW240.44 g/mol
LogP4.49
Rot. Bonds3

About 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane

2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane (PubChem CID 134831164) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane
PubChem CID134831164
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane
SMILESC1=C\C[C@@H](CCC2SCCS2)/C=C\CC/1
InChIInChI=1S/C13H20S2/c1-2-4-6-12(7-5-3-1)8-9-13-14-10-11-15-13/h2,4-5,7,12-13H,1,3,6,8-11H2/b4-2-,7-5-/t12-/m1/s1
InChIKeyFBACVPKMSUIUIH-CCTUOEMJSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane 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
2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
Tributyl-[4-(2-methyl-1,3-dithiolan-2-yl)cyclohexen-1-yl]stannane
CID 13615621
3-(7-Thio-4-undecenyl)tetrahydrothiophene
CID 129812798
(2R,3S)-3-ethenyl-2-[(E)-pent-1-enyl]thiolane
CID 134945768
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
Jewbzxqlmkfhsq-uhfffaoysa-
CID 21671681
Gdtrcqamzarbnn-uhfffaoysa-
CID 21671683
(5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole
CID 15562724
2,3,3a,4,5,7a-Hexahydro-1-benzothiophene
CID 53726494
(6Z)-2,3-dimethyl-3,4,5,8-tetrahydro-2H-thiocine
CID 58293737

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane?
The IUPAC name of 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane (CID 134831164) is 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane.
What is the SMILES notation for 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane?
The canonical SMILES for 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane is C1=C\C[C@@H](CCC2SCCS2)/C=C\CC/1.
What is the InChIKey of 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane?
The InChIKey is FBACVPKMSUIUIH-CCTUOEMJSA-N. The full InChI is InChI=1S/C13H20S2/c1-2-4-6-12(7-5-3-1)8-9-13-14-10-11-15-13/h2,4-5,7,12-13H,1,3,6,8-11H2/b4-2-,7-5-/t12-/m1/s1.
What are the key properties of 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane?
2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane has a molecular weight of 240.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane is sourced from PubChem (CID 134831164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).