3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole

C9H14ClNO2S — CID 163662967

IUPAC3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole
SMILESCCCC1N=C(C)C(S(C)(=O)=O)=C1Cl
InChIInChI=1S/C9H14ClNO2S/c1-4-5-7-8(10)9(6(2)11-7)14(3,12)13/h7H,4-5H2,1-3H3
InChIKeyIVYQABLQHFIHGM-UHFFFAOYSA-N
MW235.74 g/mol
LogP2.12
Rot. Bonds3

About 3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole

3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole (PubChem CID 163662967) has the molecular formula C9H14ClNO2S and a molecular weight of 235.74 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole
PubChem CID163662967
Molecular FormulaC9H14ClNO2S
Molecular Weight235.74 g/mol
Exact Mass235.04
IUPAC Name3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole
SMILESCCCC1N=C(C)C(S(C)(=O)=O)=C1Cl
InChIInChI=1S/C9H14ClNO2S/c1-4-5-7-8(10)9(6(2)11-7)14(3,12)13/h7H,4-5H2,1-3H3
InChIKeyIVYQABLQHFIHGM-UHFFFAOYSA-N
XLogP2.12
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.74
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole?
The IUPAC name of 3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole (CID 163662967) is 3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole.
What is the SMILES notation for 3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole?
The canonical SMILES for 3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole is CCCC1N=C(C)C(S(C)(=O)=O)=C1Cl.
What is the InChIKey of 3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole?
The InChIKey is IVYQABLQHFIHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2S/c1-4-5-7-8(10)9(6(2)11-7)14(3,12)13/h7H,4-5H2,1-3H3.
What are the key properties of 3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole?
3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole has a molecular weight of 235.74 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-methylsulfonyl-2-propyl-2H-pyrrole is sourced from PubChem (CID 163662967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).