3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate

C10H13BrO4S2 — CID 100621375

IUPAC3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate
SMILESCc1csc(C(=O)OCCCS(C)(=O)=O)c1Br
InChIInChI=1S/C10H13BrO4S2/c1-7-6-16-9(8(7)11)10(12)15-4-3-5-17(2,13)14/h6H,3-5H2,1-2H3
InChIKeyBXJMRHOPEDTCQR-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.41
Rot. Bonds5

About 3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate

3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate (PubChem CID 100621375) has the molecular formula C10H13BrO4S2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate
PubChem CID100621375
Molecular FormulaC10H13BrO4S2
Molecular Weight341.25 g/mol
Exact Mass339.94
IUPAC Name3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate
SMILESCc1csc(C(=O)OCCCS(C)(=O)=O)c1Br
InChIInChI=1S/C10H13BrO4S2/c1-7-6-16-9(8(7)11)10(12)15-4-3-5-17(2,13)14/h6H,3-5H2,1-2H3
InChIKeyBXJMRHOPEDTCQR-UHFFFAOYSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate?
The IUPAC name of 3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate (CID 100621375) is 3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate.
What is the SMILES notation for 3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate?
The canonical SMILES for 3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate is Cc1csc(C(=O)OCCCS(C)(=O)=O)c1Br.
What is the InChIKey of 3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate?
The InChIKey is BXJMRHOPEDTCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO4S2/c1-7-6-16-9(8(7)11)10(12)15-4-3-5-17(2,13)14/h6H,3-5H2,1-2H3.
What are the key properties of 3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate?
3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl 3-bromo-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 100621375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).