3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole

C9H15NOS — CID 67762785

IUPAC3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole
SMILESCc1c[nH]c(CCS(C)=O)c1C
InChIInChI=1S/C9H15NOS/c1-7-6-10-9(8(7)2)4-5-12(3)11/h6,10H,4-5H2,1-3H3
InChIKeyZZCIIZTYSMQHBN-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.55
Rot. Bonds3

About 3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole

3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole (PubChem CID 67762785) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole.

Molecular Properties

Compound Name3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole
PubChem CID67762785
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole
SMILESCc1c[nH]c(CCS(C)=O)c1C
InChIInChI=1S/C9H15NOS/c1-7-6-10-9(8(7)2)4-5-12(3)11/h6,10H,4-5H2,1-3H3
InChIKeyZZCIIZTYSMQHBN-UHFFFAOYSA-N
XLogP1.55
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole?
The IUPAC name of 3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole (CID 67762785) is 3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole.
What is the SMILES notation for 3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole?
The canonical SMILES for 3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole is Cc1c[nH]c(CCS(C)=O)c1C.
What is the InChIKey of 3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole?
The InChIKey is ZZCIIZTYSMQHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-7-6-10-9(8(7)2)4-5-12(3)11/h6,10H,4-5H2,1-3H3.
What are the key properties of 3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole?
3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole has a molecular weight of 185.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-(2-methylsulfinylethyl)-1H-pyrrole is sourced from PubChem (CID 67762785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).