4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride

C9H7ClN2O2S3 — CID 2769694

IUPAC4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride
SMILESCSc1nccc(-c2csc(S(=O)(=O)Cl)c2)n1
InChIInChI=1S/C9H7ClN2O2S3/c1-15-9-11-3-2-7(12-9)6-4-8(16-5-6)17(10,13)14/h2-5H,1H3
InChIKeyHAKBDXYKYHVSDC-UHFFFAOYSA-N
MW306.82 g/mol
LogP2.85
Rot. Bonds3

About 4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride

4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride (PubChem CID 2769694) has the molecular formula C9H7ClN2O2S3 and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride
PubChem CID2769694
Molecular FormulaC9H7ClN2O2S3
Molecular Weight306.82 g/mol
Exact Mass305.94
IUPAC Name4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride
SMILESCSc1nccc(-c2csc(S(=O)(=O)Cl)c2)n1
InChIInChI=1S/C9H7ClN2O2S3/c1-15-9-11-3-2-7(12-9)6-4-8(16-5-6)17(10,13)14/h2-5H,1H3
InChIKeyHAKBDXYKYHVSDC-UHFFFAOYSA-N
XLogP2.85
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride?
The IUPAC name of 4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride (CID 2769694) is 4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride.
What is the SMILES notation for 4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride?
The canonical SMILES for 4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride is CSc1nccc(-c2csc(S(=O)(=O)Cl)c2)n1.
What is the InChIKey of 4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride?
The InChIKey is HAKBDXYKYHVSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S3/c1-15-9-11-3-2-7(12-9)6-4-8(16-5-6)17(10,13)14/h2-5H,1H3.
What are the key properties of 4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride?
4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride has a molecular weight of 306.82 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride is sourced from PubChem (CID 2769694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).