2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan

C11H12OS — CID 14900864

IUPAC2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan
SMILESC1=C[C@H]2CC[C@@H]1[C@@H](c1ccco1)S2
InChIInChI=1S/C11H12OS/c1-2-10(12-7-1)11-8-3-5-9(13-11)6-4-8/h1-3,5,7-9,11H,4,6H2/t8-,9+,11+/m1/s1
InChIKeyPTOCXUGNIVJBIK-YWVKMMECSA-N
MW192.28 g/mol
LogP3.40
Rot. Bonds1

About 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan

2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan (PubChem CID 14900864) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan.

Molecular Properties

Compound Name2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan
PubChem CID14900864
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan
SMILESC1=C[C@H]2CC[C@@H]1[C@@H](c1ccco1)S2
InChIInChI=1S/C11H12OS/c1-2-10(12-7-1)11-8-3-5-9(13-11)6-4-8/h1-3,5,7-9,11H,4,6H2/t8-,9+,11+/m1/s1
InChIKeyPTOCXUGNIVJBIK-YWVKMMECSA-N
XLogP3.40
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan with MolForge

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Related Compounds

2-(thian-4-yl)furan
CID 68570880
cis-(1R,2S)-2-(furan-2-yl)cyclohexan-1-ol
CID 95256771
2-cyclopent-2-en-1-ylfuran
CID 57221216
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54772496
2-(furan-2-yl)cyclobutane-1-carboxylic acid
CID 81009452
(1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 11961766
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 73154357
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 72796024
cyclopropyl-[2-(furan-2-yl)cyclopropyl]methanone
CID 549488
2-(furan-2-yl)-N-methylcyclopentan-1-amine
CID 63950398
2-(furan-2-yl)-6-oxa-8-azabicyclo[3.2.1]oct-5(8)-en-7-one
CID 54557436
(3R)-3-(furan-2-yl)-1,2-oxazolidine
CID 166135335

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan?
The IUPAC name of 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan (CID 14900864) is 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan.
What is the SMILES notation for 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan?
The canonical SMILES for 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan is C1=C[C@H]2CC[C@@H]1[C@@H](c1ccco1)S2.
What is the InChIKey of 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan?
The InChIKey is PTOCXUGNIVJBIK-YWVKMMECSA-N. The full InChI is InChI=1S/C11H12OS/c1-2-10(12-7-1)11-8-3-5-9(13-11)6-4-8/h1-3,5,7-9,11H,4,6H2/t8-,9+,11+/m1/s1.
What are the key properties of 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan?
2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan has a molecular weight of 192.28 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan is sourced from PubChem (CID 14900864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).