[2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate

C13H14FNO3S2 — CID 118198379

IUPAC[2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate
SMILESCc1ccc(-c2csc(CF)c2COS(C)(=O)=O)cn1
InChIInChI=1S/C13H14FNO3S2/c1-9-3-4-10(6-15-9)12-8-19-13(5-14)11(12)7-18-20(2,16)17/h3-4,6,8H,5,7H2,1-2H3
InChIKeyOUYZZYUJQGPDAD-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.06
Rot. Bonds5

About [2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate

[2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate (PubChem CID 118198379) has the molecular formula C13H14FNO3S2 and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate
PubChem CID118198379
Molecular FormulaC13H14FNO3S2
Molecular Weight315.39 g/mol
Exact Mass315.04
IUPAC Name[2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate
SMILESCc1ccc(-c2csc(CF)c2COS(C)(=O)=O)cn1
InChIInChI=1S/C13H14FNO3S2/c1-9-3-4-10(6-15-9)12-8-19-13(5-14)11(12)7-18-20(2,16)17/h3-4,6,8H,5,7H2,1-2H3
InChIKeyOUYZZYUJQGPDAD-UHFFFAOYSA-N
XLogP3.06
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate?
The IUPAC name of [2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate (CID 118198379) is [2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate?
The canonical SMILES for [2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate is Cc1ccc(-c2csc(CF)c2COS(C)(=O)=O)cn1.
What is the InChIKey of [2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate?
The InChIKey is OUYZZYUJQGPDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S2/c1-9-3-4-10(6-15-9)12-8-19-13(5-14)11(12)7-18-20(2,16)17/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of [2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate?
[2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(fluoromethyl)-4-(6-methyl-3-pyridinyl)thiophen-3-yl]methyl methanesulfonate is sourced from PubChem (CID 118198379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).