2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride

C9H9ClO2S2 — CID 84706772

IUPAC2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride
SMILESCC1Cc2cc(S(=O)(=O)Cl)ccc2S1
InChIInChI=1S/C9H9ClO2S2/c1-6-4-7-5-8(14(10,11)12)2-3-9(7)13-6/h2-3,5-6H,4H2,1H3
InChIKeyVETUNRIBOHMPHZ-UHFFFAOYSA-N
MW248.76 g/mol
LogP2.65
Rot. Bonds1

About 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride

2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride (PubChem CID 84706772) has the molecular formula C9H9ClO2S2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride
PubChem CID84706772
Molecular FormulaC9H9ClO2S2
Molecular Weight248.76 g/mol
Exact Mass247.97
IUPAC Name2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride
SMILESCC1Cc2cc(S(=O)(=O)Cl)ccc2S1
InChIInChI=1S/C9H9ClO2S2/c1-6-4-7-5-8(14(10,11)12)2-3-9(7)13-6/h2-3,5-6H,4H2,1H3
InChIKeyVETUNRIBOHMPHZ-UHFFFAOYSA-N
XLogP2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride?
The IUPAC name of 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride (CID 84706772) is 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride.
What is the SMILES notation for 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride?
The canonical SMILES for 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride is CC1Cc2cc(S(=O)(=O)Cl)ccc2S1.
What is the InChIKey of 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride?
The InChIKey is VETUNRIBOHMPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S2/c1-6-4-7-5-8(14(10,11)12)2-3-9(7)13-6/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride?
2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride has a molecular weight of 248.76 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride is sourced from PubChem (CID 84706772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).