2-methylsulfanyl-(213C)1H-pyrrole

C5H7NS — CID 91513656

IUPAC2-methylsulfanyl-(213C)1H-pyrrole
SMILESCS[13c]1ccc[nH]1
InChIInChI=1S/C5H7NS/c1-7-5-3-2-4-6-5/h2-4,6H,1H3/i5+1
InChIKeyVPNDTMYJCNBLAI-HOSYLAQJSA-N
MW114.18 g/mol
LogP1.74
Rot. Bonds1

About 2-methylsulfanyl-(213C)1H-pyrrole

2-methylsulfanyl-(213C)1H-pyrrole (PubChem CID 91513656) has the molecular formula C5H7NS and a molecular weight of 114.18 g/mol. Its IUPAC name is 2-methylsulfanyl-(213C)1H-pyrrole.

Molecular Properties

Compound Name2-methylsulfanyl-(213C)1H-pyrrole
PubChem CID91513656
Molecular FormulaC5H7NS
Molecular Weight114.18 g/mol
Exact Mass114.03
IUPAC Name2-methylsulfanyl-(213C)1H-pyrrole
SMILESCS[13c]1ccc[nH]1
InChIInChI=1S/C5H7NS/c1-7-5-3-2-4-6-5/h2-4,6H,1H3/i5+1
InChIKeyVPNDTMYJCNBLAI-HOSYLAQJSA-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 ≤ 500114.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-(213C)1H-pyrrole?
The IUPAC name of 2-methylsulfanyl-(213C)1H-pyrrole (CID 91513656) is 2-methylsulfanyl-(213C)1H-pyrrole.
What is the SMILES notation for 2-methylsulfanyl-(213C)1H-pyrrole?
The canonical SMILES for 2-methylsulfanyl-(213C)1H-pyrrole is CS[13c]1ccc[nH]1.
What is the InChIKey of 2-methylsulfanyl-(213C)1H-pyrrole?
The InChIKey is VPNDTMYJCNBLAI-HOSYLAQJSA-N. The full InChI is InChI=1S/C5H7NS/c1-7-5-3-2-4-6-5/h2-4,6H,1H3/i5+1.
What are the key properties of 2-methylsulfanyl-(213C)1H-pyrrole?
2-methylsulfanyl-(213C)1H-pyrrole has a molecular weight of 114.18 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 2-methylsulfanyl-(213C)1H-pyrrole is sourced from PubChem (CID 91513656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).