2-chloro-4-deuterio-3-methylthiophene

C5H5ClS — CID 176654233

IUPAC2-chloro-4-deuterio-3-methylthiophene
SMILES[2H]c1csc(Cl)c1C
InChIInChI=1S/C5H5ClS/c1-4-2-3-7-5(4)6/h2-3H,1H3/i2D
InChIKeyKQFADYXPELMVHE-VMNATFBRSA-N
MW133.62 g/mol
LogP2.71
Rot. Bonds

About 2-chloro-4-deuterio-3-methylthiophene

2-chloro-4-deuterio-3-methylthiophene (PubChem CID 176654233) has the molecular formula C5H5ClS and a molecular weight of 133.62 g/mol. Its IUPAC name is 2-chloro-4-deuterio-3-methylthiophene.

Molecular Properties

Compound Name2-chloro-4-deuterio-3-methylthiophene
PubChem CID176654233
Molecular FormulaC5H5ClS
Molecular Weight133.62 g/mol
Exact Mass132.99
IUPAC Name2-chloro-4-deuterio-3-methylthiophene
SMILES[2H]c1csc(Cl)c1C
InChIInChI=1S/C5H5ClS/c1-4-2-3-7-5(4)6/h2-3H,1H3/i2D
InChIKeyKQFADYXPELMVHE-VMNATFBRSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.62
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-deuterio-3-methylthiophene?
The IUPAC name of 2-chloro-4-deuterio-3-methylthiophene (CID 176654233) is 2-chloro-4-deuterio-3-methylthiophene.
What is the SMILES notation for 2-chloro-4-deuterio-3-methylthiophene?
The canonical SMILES for 2-chloro-4-deuterio-3-methylthiophene is [2H]c1csc(Cl)c1C.
What is the InChIKey of 2-chloro-4-deuterio-3-methylthiophene?
The InChIKey is KQFADYXPELMVHE-VMNATFBRSA-N. The full InChI is InChI=1S/C5H5ClS/c1-4-2-3-7-5(4)6/h2-3H,1H3/i2D.
What are the key properties of 2-chloro-4-deuterio-3-methylthiophene?
2-chloro-4-deuterio-3-methylthiophene has a molecular weight of 133.62 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-deuterio-3-methylthiophene is sourced from PubChem (CID 176654233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).