methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate

C16H25ClO2S — CID 598251

IUPACmethyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate
SMILESCCCCCCCCCc1sc(C(=O)OC)cc1CCl
InChIInChI=1S/C16H25ClO2S/c1-3-4-5-6-7-8-9-10-14-13(12-17)11-15(20-14)16(18)19-2/h11H,3-10,12H2,1-2H3
InChIKeySUCWJPGIEROYBT-UHFFFAOYSA-N
MW316.89 g/mol
LogP5.57
Rot. Bonds10

About methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate

methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate (PubChem CID 598251) has the molecular formula C16H25ClO2S and a molecular weight of 316.89 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate
PubChem CID598251
Molecular FormulaC16H25ClO2S
Molecular Weight316.89 g/mol
Exact Mass316.13
IUPAC Namemethyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate
SMILESCCCCCCCCCc1sc(C(=O)OC)cc1CCl
InChIInChI=1S/C16H25ClO2S/c1-3-4-5-6-7-8-9-10-14-13(12-17)11-15(20-14)16(18)19-2/h11H,3-10,12H2,1-2H3
InChIKeySUCWJPGIEROYBT-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.89
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate?
The IUPAC name of methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate (CID 598251) is methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate is CCCCCCCCCc1sc(C(=O)OC)cc1CCl.
What is the InChIKey of methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate?
The InChIKey is SUCWJPGIEROYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO2S/c1-3-4-5-6-7-8-9-10-14-13(12-17)11-15(20-14)16(18)19-2/h11H,3-10,12H2,1-2H3.
What are the key properties of methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate?
methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate has a molecular weight of 316.89 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate is sourced from PubChem (CID 598251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).