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

C6H8OS — CID 15940009

IUPAC(1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
SMILESO=S1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C6H8OS/c7-8-4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2/t5-,6+,8?/m0/s1
InChIKeyKTJWLYWNGFQODH-FWHJPCMOSA-N
MW128.20 g/mol
LogP0.69
Rot. Bonds

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

(1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide (PubChem CID 15940009) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is (1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide.

Molecular Properties

Compound Name(1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
PubChem CID15940009
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name(1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
SMILESO=S1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C6H8OS/c7-8-4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2/t5-,6+,8?/m0/s1
InChIKeyKTJWLYWNGFQODH-FWHJPCMOSA-N
XLogP0.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 50.69
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

2-Thiabicyclo[2.2.1]hept-5-ene
CID 13429910
2-Thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 12845637
(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
7-Thiabicyclo[2.2.1]hept-2-en-7-oxide
CID 102085472
7lambda4-Thiabicyclo[2.2.1]hept-1-ene 7-oxide
CID 123384503
(1R,3R,4S)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 134896807
(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene
CID 15506619
(1S,3S,4R)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 15940006
(1S,3R,4R)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 21671486
2,3,3a,4-Tetrahydro-1-benzothiophene 1-oxide
CID 69526106
(1S,2S,3R,6S,7R)-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 10976506

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide?
The IUPAC name of (1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide (CID 15940009) is (1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide.
What is the SMILES notation for (1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide?
The canonical SMILES for (1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide is O=S1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide?
The InChIKey is KTJWLYWNGFQODH-FWHJPCMOSA-N. The full InChI is InChI=1S/C6H8OS/c7-8-4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2/t5-,6+,8?/m0/s1.
What are the key properties of (1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide?
(1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide has a molecular weight of 128.20 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2λ4-thiabicyclo[2.2.1]hept-5-ene 2-oxide is sourced from PubChem (CID 15940009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).