3-methoxy-2-methylsulfanyl-1-phenylpyrrole

C12H13NOS — CID 4076362

IUPAC3-methoxy-2-methylsulfanyl-1-phenylpyrrole
SMILESCOc1ccn(-c2ccccc2)c1SC
InChIInChI=1S/C12H13NOS/c1-14-11-8-9-13(12(11)15-2)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyLQRJEPKGRSEYOK-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.21
Rot. Bonds3

About 3-methoxy-2-methylsulfanyl-1-phenylpyrrole

3-methoxy-2-methylsulfanyl-1-phenylpyrrole (PubChem CID 4076362) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-methoxy-2-methylsulfanyl-1-phenylpyrrole.

Molecular Properties

Compound Name3-methoxy-2-methylsulfanyl-1-phenylpyrrole
PubChem CID4076362
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-methoxy-2-methylsulfanyl-1-phenylpyrrole
SMILESCOc1ccn(-c2ccccc2)c1SC
InChIInChI=1S/C12H13NOS/c1-14-11-8-9-13(12(11)15-2)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyLQRJEPKGRSEYOK-UHFFFAOYSA-N
XLogP3.21
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methylsulfanyl-1-phenylpyrrole?
The IUPAC name of 3-methoxy-2-methylsulfanyl-1-phenylpyrrole (CID 4076362) is 3-methoxy-2-methylsulfanyl-1-phenylpyrrole.
What is the SMILES notation for 3-methoxy-2-methylsulfanyl-1-phenylpyrrole?
The canonical SMILES for 3-methoxy-2-methylsulfanyl-1-phenylpyrrole is COc1ccn(-c2ccccc2)c1SC.
What is the InChIKey of 3-methoxy-2-methylsulfanyl-1-phenylpyrrole?
The InChIKey is LQRJEPKGRSEYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-14-11-8-9-13(12(11)15-2)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 3-methoxy-2-methylsulfanyl-1-phenylpyrrole?
3-methoxy-2-methylsulfanyl-1-phenylpyrrole has a molecular weight of 219.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methylsulfanyl-1-phenylpyrrole is sourced from PubChem (CID 4076362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).