3-methylsulfanyl-1H-pyrrole

C5H7NS — CID 12789396

IUPAC3-methylsulfanyl-1H-pyrrole
SMILESCSc1cc[nH]c1
InChIInChI=1S/C5H7NS/c1-7-5-2-3-6-4-5/h2-4,6H,1H3
InChIKeyWRAPYPVHEAQARO-UHFFFAOYSA-N
MW113.18 g/mol
LogP1.74
Rot. Bonds1

About 3-methylsulfanyl-1H-pyrrole

3-methylsulfanyl-1H-pyrrole (PubChem CID 12789396) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is 3-methylsulfanyl-1H-pyrrole.

Molecular Properties

Compound Name3-methylsulfanyl-1H-pyrrole
PubChem CID12789396
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Name3-methylsulfanyl-1H-pyrrole
SMILESCSc1cc[nH]c1
InChIInChI=1S/C5H7NS/c1-7-5-2-3-6-4-5/h2-4,6H,1H3
InChIKeyWRAPYPVHEAQARO-UHFFFAOYSA-N
XLogP1.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1H-pyrrole?
The IUPAC name of 3-methylsulfanyl-1H-pyrrole (CID 12789396) is 3-methylsulfanyl-1H-pyrrole.
What is the SMILES notation for 3-methylsulfanyl-1H-pyrrole?
The canonical SMILES for 3-methylsulfanyl-1H-pyrrole is CSc1cc[nH]c1.
What is the InChIKey of 3-methylsulfanyl-1H-pyrrole?
The InChIKey is WRAPYPVHEAQARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS/c1-7-5-2-3-6-4-5/h2-4,6H,1H3.
What are the key properties of 3-methylsulfanyl-1H-pyrrole?
3-methylsulfanyl-1H-pyrrole has a molecular weight of 113.18 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1H-pyrrole is sourced from PubChem (CID 12789396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).