2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene

C13H13ClO2S2 — CID 61082520

IUPAC2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene
SMILESCc1ccc(C(Cl)c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C13H13ClO2S2/c1-9-6-7-12(17-9)13(14)10-4-3-5-11(8-10)18(2,15)16/h3-8,13H,1-2H3
InChIKeyMZBGAJNRVSIBMG-UHFFFAOYSA-N
MW300.83 g/mol
LogP3.79
Rot. Bonds3

About 2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene

2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene (PubChem CID 61082520) has the molecular formula C13H13ClO2S2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene
PubChem CID61082520
Molecular FormulaC13H13ClO2S2
Molecular Weight300.83 g/mol
Exact Mass300.00
IUPAC Name2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene
SMILESCc1ccc(C(Cl)c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C13H13ClO2S2/c1-9-6-7-12(17-9)13(14)10-4-3-5-11(8-10)18(2,15)16/h3-8,13H,1-2H3
InChIKeyMZBGAJNRVSIBMG-UHFFFAOYSA-N
XLogP3.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.79
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

3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
CID 102836321
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086
2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
CID 61085021
1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085396
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene
CID 61082711
4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
CID 61085086
(4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanamine
CID 43198043
(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol
CID 65278954
(4-chlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61101064
(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine
CID 43110476

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene?
The IUPAC name of 2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene (CID 61082520) is 2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene is Cc1ccc(C(Cl)c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of 2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene?
The InChIKey is MZBGAJNRVSIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S2/c1-9-6-7-12(17-9)13(14)10-4-3-5-11(8-10)18(2,15)16/h3-8,13H,1-2H3.
What are the key properties of 2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene?
2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene has a molecular weight of 300.83 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 61082520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).