2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine

C9H12OS — CID 145272994

IUPAC2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine
SMILESC=CC1=CSC(C)C(C=C)O1
InChIInChI=1S/C9H12OS/c1-4-8-6-11-7(3)9(5-2)10-8/h4-7,9H,1-2H2,3H3
InChIKeyOTEUKUQMVHCRJE-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.72
Rot. Bonds2

About 2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine

2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine (PubChem CID 145272994) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine.

Molecular Properties

Compound Name2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine
PubChem CID145272994
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine
SMILESC=CC1=CSC(C)C(C=C)O1
InChIInChI=1S/C9H12OS/c1-4-8-6-11-7(3)9(5-2)10-8/h4-7,9H,1-2H2,3H3
InChIKeyOTEUKUQMVHCRJE-UHFFFAOYSA-N
XLogP2.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.72
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

4-methoxy-3,4-dihydro-2H-thiopyran
CID 20213450
(4S)-4-methoxy-3,4-dihydro-2H-thiopyran
CID 22846029
3-Methoxy-2-methyl-2,3-dihydrothiophene
CID 69930943
2-Ethenyl-2,6-dimethyl-1,3-oxathiane
CID 168897244
(2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine
CID 45096560
(2R,6R)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine
CID 131848562
(Z)-3-ethoxy-1-ethylsulfanylbut-1-ene
CID 142987481

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine?
The IUPAC name of 2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine (CID 145272994) is 2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine.
What is the SMILES notation for 2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine?
The canonical SMILES for 2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine is C=CC1=CSC(C)C(C=C)O1.
What is the InChIKey of 2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine?
The InChIKey is OTEUKUQMVHCRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-4-8-6-11-7(3)9(5-2)10-8/h4-7,9H,1-2H2,3H3.
What are the key properties of 2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine?
2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine has a molecular weight of 168.26 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(ethenyl)-3-methyl-2,3-dihydro-1,4-oxathiine is sourced from PubChem (CID 145272994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).