3-methyl-5-methylsulfanyl-3H-pyrrole

C6H9NS — CID 175011365

IUPAC3-methyl-5-methylsulfanyl-3H-pyrrole
SMILESCSC1=CC(C)C=N1
InChIInChI=1S/C6H9NS/c1-5-3-6(8-2)7-4-5/h3-5H,1-2H3
InChIKeyDXEDISOMJSEKQX-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.91
Rot. Bonds1

About 3-methyl-5-methylsulfanyl-3H-pyrrole

3-methyl-5-methylsulfanyl-3H-pyrrole (PubChem CID 175011365) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 3-methyl-5-methylsulfanyl-3H-pyrrole.

Molecular Properties

Compound Name3-methyl-5-methylsulfanyl-3H-pyrrole
PubChem CID175011365
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name3-methyl-5-methylsulfanyl-3H-pyrrole
SMILESCSC1=CC(C)C=N1
InChIInChI=1S/C6H9NS/c1-5-3-6(8-2)7-4-5/h3-5H,1-2H3
InChIKeyDXEDISOMJSEKQX-UHFFFAOYSA-N
XLogP1.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfanyl-3H-pyrrole?
The IUPAC name of 3-methyl-5-methylsulfanyl-3H-pyrrole (CID 175011365) is 3-methyl-5-methylsulfanyl-3H-pyrrole.
What is the SMILES notation for 3-methyl-5-methylsulfanyl-3H-pyrrole?
The canonical SMILES for 3-methyl-5-methylsulfanyl-3H-pyrrole is CSC1=CC(C)C=N1.
What is the InChIKey of 3-methyl-5-methylsulfanyl-3H-pyrrole?
The InChIKey is DXEDISOMJSEKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-5-3-6(8-2)7-4-5/h3-5H,1-2H3.
What are the key properties of 3-methyl-5-methylsulfanyl-3H-pyrrole?
3-methyl-5-methylsulfanyl-3H-pyrrole has a molecular weight of 127.21 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfanyl-3H-pyrrole is sourced from PubChem (CID 175011365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).