2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane

C12H22O3S — CID 167040693

IUPAC2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane
SMILESC=C(C)CS(=O)(=O)CCCC1CCCCO1
InChIInChI=1S/C12H22O3S/c1-11(2)10-16(13,14)9-5-7-12-6-3-4-8-15-12/h12H,1,3-10H2,2H3
InChIKeyNERITYZRWDGVKC-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.33
Rot. Bonds6

About 2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane

2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane (PubChem CID 167040693) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane.

Molecular Properties

Compound Name2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane
PubChem CID167040693
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane
SMILESC=C(C)CS(=O)(=O)CCCC1CCCCO1
InChIInChI=1S/C12H22O3S/c1-11(2)10-16(13,14)9-5-7-12-6-3-4-8-15-12/h12H,1,3-10H2,2H3
InChIKeyNERITYZRWDGVKC-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane?
The IUPAC name of 2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane (CID 167040693) is 2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane.
What is the SMILES notation for 2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane?
The canonical SMILES for 2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane is C=C(C)CS(=O)(=O)CCCC1CCCCO1.
What is the InChIKey of 2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane?
The InChIKey is NERITYZRWDGVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-11(2)10-16(13,14)9-5-7-12-6-3-4-8-15-12/h12H,1,3-10H2,2H3.
What are the key properties of 2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane?
2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane has a molecular weight of 246.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-2-enylsulfonyl)propyl]oxane is sourced from PubChem (CID 167040693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).