4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride

C11H9Cl2NOS — CID 166153634

IUPAC4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride
SMILESO=S(Cl)c1c[nH]c(Cl)c1Cc1ccccc1
InChIInChI=1S/C11H9Cl2NOS/c12-11-9(10(7-14-11)16(13)15)6-8-4-2-1-3-5-8/h1-5,7,14H,6H2
InChIKeyVYDMKIZQZVDLMC-UHFFFAOYSA-N
MW274.17 g/mol
LogP3.52
Rot. Bonds3

About 4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride

4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride (PubChem CID 166153634) has the molecular formula C11H9Cl2NOS and a molecular weight of 274.17 g/mol. Its IUPAC name is 4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride.

Molecular Properties

Compound Name4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride
PubChem CID166153634
Molecular FormulaC11H9Cl2NOS
Molecular Weight274.17 g/mol
Exact Mass272.98
IUPAC Name4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride
SMILESO=S(Cl)c1c[nH]c(Cl)c1Cc1ccccc1
InChIInChI=1S/C11H9Cl2NOS/c12-11-9(10(7-14-11)16(13)15)6-8-4-2-1-3-5-8/h1-5,7,14H,6H2
InChIKeyVYDMKIZQZVDLMC-UHFFFAOYSA-N
XLogP3.52
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride?
The IUPAC name of 4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride (CID 166153634) is 4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride.
What is the SMILES notation for 4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride?
The canonical SMILES for 4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride is O=S(Cl)c1c[nH]c(Cl)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride?
The InChIKey is VYDMKIZQZVDLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NOS/c12-11-9(10(7-14-11)16(13)15)6-8-4-2-1-3-5-8/h1-5,7,14H,6H2.
What are the key properties of 4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride?
4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride has a molecular weight of 274.17 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-chloro-1H-pyrrole-3-sulfinyl chloride is sourced from PubChem (CID 166153634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).