5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride

C13H13ClO3S2 — CID 131983756

IUPAC5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride
SMILESCC(C)(c1ccc2sc(C(=O)Cl)cc2c1)S(C)(=O)=O
InChIInChI=1S/C13H13ClO3S2/c1-13(2,19(3,16)17)9-4-5-10-8(6-9)7-11(18-10)12(14)15/h4-7H,1-3H3
InChIKeyFXXQALZQLRKJDZ-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.56
Rot. Bonds3

About 5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride

5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride (PubChem CID 131983756) has the molecular formula C13H13ClO3S2 and a molecular weight of 316.83 g/mol. Its IUPAC name is 5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride
PubChem CID131983756
Molecular FormulaC13H13ClO3S2
Molecular Weight316.83 g/mol
Exact Mass316.00
IUPAC Name5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride
SMILESCC(C)(c1ccc2sc(C(=O)Cl)cc2c1)S(C)(=O)=O
InChIInChI=1S/C13H13ClO3S2/c1-13(2,19(3,16)17)9-4-5-10-8(6-9)7-11(18-10)12(14)15/h4-7H,1-3H3
InChIKeyFXXQALZQLRKJDZ-UHFFFAOYSA-N
XLogP3.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 131983735
5-amino-1-benzothiophene-2-carbonyl chloride
CID 18523489
N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 131983758
5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 169171044
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
N-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 90142340
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
2-methyl-2-(2-methyl-1-benzothiophen-5-yl)propanoic acid
CID 117204626
5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
CID 98769835
[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium
CID 169170938
1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one
CID 114965164
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride (CID 131983756) is 5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride is CC(C)(c1ccc2sc(C(=O)Cl)cc2c1)S(C)(=O)=O.
What is the InChIKey of 5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride?
The InChIKey is FXXQALZQLRKJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3S2/c1-13(2,19(3,16)17)9-4-5-10-8(6-9)7-11(18-10)12(14)15/h4-7H,1-3H3.
What are the key properties of 5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride?
5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride has a molecular weight of 316.83 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 131983756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).