1-benzyl-2-methylsulfanylpyrrole

C12H13NS — CID 15638991

IUPAC1-benzyl-2-methylsulfanylpyrrole
SMILESCSc1cccn1Cc1ccccc1
InChIInChI=1S/C12H13NS/c1-14-12-8-5-9-13(12)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyHHIWKLSAHJNHFB-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.26
Rot. Bonds3

About 1-benzyl-2-methylsulfanylpyrrole

1-benzyl-2-methylsulfanylpyrrole (PubChem CID 15638991) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-benzyl-2-methylsulfanylpyrrole.

Molecular Properties

Compound Name1-benzyl-2-methylsulfanylpyrrole
PubChem CID15638991
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name1-benzyl-2-methylsulfanylpyrrole
SMILESCSc1cccn1Cc1ccccc1
InChIInChI=1S/C12H13NS/c1-14-12-8-5-9-13(12)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyHHIWKLSAHJNHFB-UHFFFAOYSA-N
XLogP3.26
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methylsulfanylpyrrole?
The IUPAC name of 1-benzyl-2-methylsulfanylpyrrole (CID 15638991) is 1-benzyl-2-methylsulfanylpyrrole.
What is the SMILES notation for 1-benzyl-2-methylsulfanylpyrrole?
The canonical SMILES for 1-benzyl-2-methylsulfanylpyrrole is CSc1cccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methylsulfanylpyrrole?
The InChIKey is HHIWKLSAHJNHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-14-12-8-5-9-13(12)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of 1-benzyl-2-methylsulfanylpyrrole?
1-benzyl-2-methylsulfanylpyrrole has a molecular weight of 203.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methylsulfanylpyrrole is sourced from PubChem (CID 15638991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).