2-methylsulfonyl-4-propan-2-ylthiophen-3-ol

C8H12O3S2 — CID 59654521

IUPAC2-methylsulfonyl-4-propan-2-ylthiophen-3-ol
SMILESCC(C)c1csc(S(C)(=O)=O)c1O
InChIInChI=1S/C8H12O3S2/c1-5(2)6-4-12-8(7(6)9)13(3,10)11/h4-5,9H,1-3H3
InChIKeyRSPREXMEDKXMAX-UHFFFAOYSA-N
MW220.31 g/mol
LogP1.98
Rot. Bonds2

About 2-methylsulfonyl-4-propan-2-ylthiophen-3-ol

2-methylsulfonyl-4-propan-2-ylthiophen-3-ol (PubChem CID 59654521) has the molecular formula C8H12O3S2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-methylsulfonyl-4-propan-2-ylthiophen-3-ol.

Molecular Properties

Compound Name2-methylsulfonyl-4-propan-2-ylthiophen-3-ol
PubChem CID59654521
Molecular FormulaC8H12O3S2
Molecular Weight220.31 g/mol
Exact Mass220.02
IUPAC Name2-methylsulfonyl-4-propan-2-ylthiophen-3-ol
SMILESCC(C)c1csc(S(C)(=O)=O)c1O
InChIInChI=1S/C8H12O3S2/c1-5(2)6-4-12-8(7(6)9)13(3,10)11/h4-5,9H,1-3H3
InChIKeyRSPREXMEDKXMAX-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-propan-2-ylthiophen-3-ol?
The IUPAC name of 2-methylsulfonyl-4-propan-2-ylthiophen-3-ol (CID 59654521) is 2-methylsulfonyl-4-propan-2-ylthiophen-3-ol.
What is the SMILES notation for 2-methylsulfonyl-4-propan-2-ylthiophen-3-ol?
The canonical SMILES for 2-methylsulfonyl-4-propan-2-ylthiophen-3-ol is CC(C)c1csc(S(C)(=O)=O)c1O.
What is the InChIKey of 2-methylsulfonyl-4-propan-2-ylthiophen-3-ol?
The InChIKey is RSPREXMEDKXMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S2/c1-5(2)6-4-12-8(7(6)9)13(3,10)11/h4-5,9H,1-3H3.
What are the key properties of 2-methylsulfonyl-4-propan-2-ylthiophen-3-ol?
2-methylsulfonyl-4-propan-2-ylthiophen-3-ol has a molecular weight of 220.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-propan-2-ylthiophen-3-ol is sourced from PubChem (CID 59654521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).