5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene

C11H20O2S2 — CID 141469370

IUPAC5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene
SMILESCC(C)C1C=CC(C)(CCS(C)(=O)=O)S1
InChIInChI=1S/C11H20O2S2/c1-9(2)10-5-6-11(3,14-10)7-8-15(4,12)13/h5-6,9-10H,7-8H2,1-4H3
InChIKeyNKGWYGBLGCTLHP-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.51
Rot. Bonds4

About 5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene

5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene (PubChem CID 141469370) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene.

Molecular Properties

Compound Name5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene
PubChem CID141469370
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene
SMILESCC(C)C1C=CC(C)(CCS(C)(=O)=O)S1
InChIInChI=1S/C11H20O2S2/c1-9(2)10-5-6-11(3,14-10)7-8-15(4,12)13/h5-6,9-10H,7-8H2,1-4H3
InChIKeyNKGWYGBLGCTLHP-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.51
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 5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene?
The IUPAC name of 5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene (CID 141469370) is 5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene.
What is the SMILES notation for 5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene?
The canonical SMILES for 5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene is CC(C)C1C=CC(C)(CCS(C)(=O)=O)S1.
What is the InChIKey of 5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene?
The InChIKey is NKGWYGBLGCTLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-9(2)10-5-6-11(3,14-10)7-8-15(4,12)13/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene?
5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene has a molecular weight of 248.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene is sourced from PubChem (CID 141469370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).