2-tert-butylsulfonyl-5-methylthiophene

C9H14O2S2 — CID 778806

IUPAC2-tert-butylsulfonyl-5-methylthiophene
SMILESCc1ccc(S(=O)(=O)C(C)(C)C)s1
InChIInChI=1S/C9H14O2S2/c1-7-5-6-8(12-7)13(10,11)9(2,3)4/h5-6H,1-4H3
InChIKeyIUYQOEIQRVMRQW-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.63
Rot. Bonds1

About 2-tert-butylsulfonyl-5-methylthiophene

2-tert-butylsulfonyl-5-methylthiophene (PubChem CID 778806) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-5-methylthiophene.

Molecular Properties

Compound Name2-tert-butylsulfonyl-5-methylthiophene
PubChem CID778806
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC Name2-tert-butylsulfonyl-5-methylthiophene
SMILESCc1ccc(S(=O)(=O)C(C)(C)C)s1
InChIInChI=1S/C9H14O2S2/c1-7-5-6-8(12-7)13(10,11)9(2,3)4/h5-6H,1-4H3
InChIKeyIUYQOEIQRVMRQW-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-5-methylthiophene?
The IUPAC name of 2-tert-butylsulfonyl-5-methylthiophene (CID 778806) is 2-tert-butylsulfonyl-5-methylthiophene.
What is the SMILES notation for 2-tert-butylsulfonyl-5-methylthiophene?
The canonical SMILES for 2-tert-butylsulfonyl-5-methylthiophene is Cc1ccc(S(=O)(=O)C(C)(C)C)s1.
What is the InChIKey of 2-tert-butylsulfonyl-5-methylthiophene?
The InChIKey is IUYQOEIQRVMRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-7-5-6-8(12-7)13(10,11)9(2,3)4/h5-6H,1-4H3.
What are the key properties of 2-tert-butylsulfonyl-5-methylthiophene?
2-tert-butylsulfonyl-5-methylthiophene has a molecular weight of 218.34 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-5-methylthiophene is sourced from PubChem (CID 778806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).