3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran

C12H20O3S — CID 102217976

IUPAC3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran
SMILESCCC/C=C/C1OCC(C)C=C1S(C)(=O)=O
InChIInChI=1S/C12H20O3S/c1-4-5-6-7-11-12(16(3,13)14)8-10(2)9-15-11/h6-8,10-11H,4-5,9H2,1-3H3/b7-6+
InChIKeyIDKIGNQUTMTYGE-VOTSOKGWSA-N
MW244.36 g/mol
LogP2.31
Rot. Bonds4

About 3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran

3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran (PubChem CID 102217976) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran
PubChem CID102217976
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran
SMILESCCC/C=C/C1OCC(C)C=C1S(C)(=O)=O
InChIInChI=1S/C12H20O3S/c1-4-5-6-7-11-12(16(3,13)14)8-10(2)9-15-11/h6-8,10-11H,4-5,9H2,1-3H3/b7-6+
InChIKeyIDKIGNQUTMTYGE-VOTSOKGWSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene
CID 71023171
5-(2-Methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene
CID 123193050
5-Ethoxy-2-methylsulfonylcyclohexa-1,3-diene
CID 131999171
7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide
CID 147711106
5-[(Z)-4-[(Z)-4-methoxyhex-2-enyl]sulfonylhex-2-enoxy]-2-methylcyclohexa-1,3-diene
CID 154952909
(5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene
CID 176637587
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran
CID 101439978
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran
CID 101439979
(5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene
CID 165001616

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran?
The IUPAC name of 3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran (CID 102217976) is 3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran.
What is the SMILES notation for 3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran?
The canonical SMILES for 3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran is CCC/C=C/C1OCC(C)C=C1S(C)(=O)=O.
What is the InChIKey of 3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran?
The InChIKey is IDKIGNQUTMTYGE-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20O3S/c1-4-5-6-7-11-12(16(3,13)14)8-10(2)9-15-11/h6-8,10-11H,4-5,9H2,1-3H3/b7-6+.
What are the key properties of 3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran?
3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran has a molecular weight of 244.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran is sourced from PubChem (CID 102217976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).