(1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide

C8H12OS — CID 134896807

IUPAC(1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
SMILESCCC1[C@@H]2C=C[C@@H](C2)S1=O
InChIInChI=1S/C8H12OS/c1-2-8-6-3-4-7(5-6)10(8)9/h3-4,6-8H,2,5H2,1H3/t6-,7+,8?,10?/m1/s1
InChIKeyZRUKPWFROTYNQM-CCSIGSMKSA-N
MW156.25 g/mol
LogP1.47
Rot. Bonds1

About (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide

(1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide (PubChem CID 134896807) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide.

Molecular Properties

Compound Name(1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
PubChem CID134896807
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name(1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
SMILESCCC1[C@@H]2C=C[C@@H](C2)S1=O
InChIInChI=1S/C8H12OS/c1-2-8-6-3-4-7(5-6)10(8)9/h3-4,6-8H,2,5H2,1H3/t6-,7+,8?,10?/m1/s1
InChIKeyZRUKPWFROTYNQM-CCSIGSMKSA-N
XLogP1.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
3-Methyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429912
3-Ethyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429915
3-Propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429918
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-Propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429920
(1S,2S,6S,7R)-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 15785532
(1S,2S,6R,7R)-3,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
CID 101238117
trans-2-Vinyl-5-propenyl 3-methylsulfolane
CID 129811261
(1S,3S,4R)-3-propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 134926041
(1S,3R,4R)-3-propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 134994670
(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 1380503

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide?
The IUPAC name of (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide (CID 134896807) is (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide.
What is the SMILES notation for (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide?
The canonical SMILES for (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide is CCC1[C@@H]2C=C[C@@H](C2)S1=O.
What is the InChIKey of (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide?
The InChIKey is ZRUKPWFROTYNQM-CCSIGSMKSA-N. The full InChI is InChI=1S/C8H12OS/c1-2-8-6-3-4-7(5-6)10(8)9/h3-4,6-8H,2,5H2,1H3/t6-,7+,8?,10?/m1/s1.
What are the key properties of (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide?
(1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide has a molecular weight of 156.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-ethyl-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide is sourced from PubChem (CID 134896807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).