5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene

C10H8Cl2O2S2 — CID 11266391

IUPAC5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
SMILESCc1c(S(=O)(=O)CCl)sc2ccc(Cl)cc12
InChIInChI=1S/C10H8Cl2O2S2/c1-6-8-4-7(12)2-3-9(8)15-10(6)16(13,14)5-11/h2-4H,5H2,1H3
InChIKeyQYEPQONSANZYTH-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.83
Rot. Bonds2

About 5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene

5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene (PubChem CID 11266391) has the molecular formula C10H8Cl2O2S2 and a molecular weight of 295.21 g/mol. Its IUPAC name is 5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
PubChem CID11266391
Molecular FormulaC10H8Cl2O2S2
Molecular Weight295.21 g/mol
Exact Mass293.93
IUPAC Name5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
SMILESCc1c(S(=O)(=O)CCl)sc2ccc(Cl)cc12
InChIInChI=1S/C10H8Cl2O2S2/c1-6-8-4-7(12)2-3-9(8)15-10(6)16(13,14)5-11/h2-4H,5H2,1H3
InChIKeyQYEPQONSANZYTH-UHFFFAOYSA-N
XLogP3.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide
CID 89104378
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-ethylpiperidine
CID 58906119
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 68743674
N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713396
N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713165
(1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate
CID 91278988
5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide
CID 143585802

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene?
The IUPAC name of 5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene (CID 11266391) is 5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene.
What is the SMILES notation for 5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene?
The canonical SMILES for 5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene is Cc1c(S(=O)(=O)CCl)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene?
The InChIKey is QYEPQONSANZYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O2S2/c1-6-8-4-7(12)2-3-9(8)15-10(6)16(13,14)5-11/h2-4H,5H2,1H3.
What are the key properties of 5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene?
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene has a molecular weight of 295.21 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene is sourced from PubChem (CID 11266391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).