2-methyl-4-methylsulfonyl-1H-pyrrole

C6H9NO2S — CID 175911506

IUPAC2-methyl-4-methylsulfonyl-1H-pyrrole
SMILESCc1cc(S(C)(=O)=O)c[nH]1
InChIInChI=1S/C6H9NO2S/c1-5-3-6(4-7-5)10(2,8)9/h3-4,7H,1-2H3
InChIKeyHWMVCQGNHYRBKY-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.73
Rot. Bonds1

About 2-methyl-4-methylsulfonyl-1H-pyrrole

2-methyl-4-methylsulfonyl-1H-pyrrole (PubChem CID 175911506) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonyl-1H-pyrrole.

Molecular Properties

Compound Name2-methyl-4-methylsulfonyl-1H-pyrrole
PubChem CID175911506
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-methyl-4-methylsulfonyl-1H-pyrrole
SMILESCc1cc(S(C)(=O)=O)c[nH]1
InChIInChI=1S/C6H9NO2S/c1-5-3-6(4-7-5)10(2,8)9/h3-4,7H,1-2H3
InChIKeyHWMVCQGNHYRBKY-UHFFFAOYSA-N
XLogP0.73
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfonyl-1H-pyrrole?
The IUPAC name of 2-methyl-4-methylsulfonyl-1H-pyrrole (CID 175911506) is 2-methyl-4-methylsulfonyl-1H-pyrrole.
What is the SMILES notation for 2-methyl-4-methylsulfonyl-1H-pyrrole?
The canonical SMILES for 2-methyl-4-methylsulfonyl-1H-pyrrole is Cc1cc(S(C)(=O)=O)c[nH]1.
What is the InChIKey of 2-methyl-4-methylsulfonyl-1H-pyrrole?
The InChIKey is HWMVCQGNHYRBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-5-3-6(4-7-5)10(2,8)9/h3-4,7H,1-2H3.
What are the key properties of 2-methyl-4-methylsulfonyl-1H-pyrrole?
2-methyl-4-methylsulfonyl-1H-pyrrole has a molecular weight of 159.21 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonyl-1H-pyrrole is sourced from PubChem (CID 175911506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).