3-methyl-2-methylsulfanyl-1H-pyrrole

C6H9NS — CID 70534813

IUPAC3-methyl-2-methylsulfanyl-1H-pyrrole
SMILESCSc1[nH]ccc1C
InChIInChI=1S/C6H9NS/c1-5-3-4-7-6(5)8-2/h3-4,7H,1-2H3
InChIKeySRLLCZCIALEESY-UHFFFAOYSA-N
MW127.21 g/mol
LogP2.05
Rot. Bonds1

About 3-methyl-2-methylsulfanyl-1H-pyrrole

3-methyl-2-methylsulfanyl-1H-pyrrole (PubChem CID 70534813) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 3-methyl-2-methylsulfanyl-1H-pyrrole.

Molecular Properties

Compound Name3-methyl-2-methylsulfanyl-1H-pyrrole
PubChem CID70534813
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name3-methyl-2-methylsulfanyl-1H-pyrrole
SMILESCSc1[nH]ccc1C
InChIInChI=1S/C6H9NS/c1-5-3-4-7-6(5)8-2/h3-4,7H,1-2H3
InChIKeySRLLCZCIALEESY-UHFFFAOYSA-N
XLogP2.05
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfanyl-1H-pyrrole?
The IUPAC name of 3-methyl-2-methylsulfanyl-1H-pyrrole (CID 70534813) is 3-methyl-2-methylsulfanyl-1H-pyrrole.
What is the SMILES notation for 3-methyl-2-methylsulfanyl-1H-pyrrole?
The canonical SMILES for 3-methyl-2-methylsulfanyl-1H-pyrrole is CSc1[nH]ccc1C.
What is the InChIKey of 3-methyl-2-methylsulfanyl-1H-pyrrole?
The InChIKey is SRLLCZCIALEESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-5-3-4-7-6(5)8-2/h3-4,7H,1-2H3.
What are the key properties of 3-methyl-2-methylsulfanyl-1H-pyrrole?
3-methyl-2-methylsulfanyl-1H-pyrrole has a molecular weight of 127.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfanyl-1H-pyrrole is sourced from PubChem (CID 70534813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).