3-ethoxy-2-methylsulfanyl-1-phenylpyrrole

C13H15NOS — CID 3699542

IUPAC3-ethoxy-2-methylsulfanyl-1-phenylpyrrole
SMILESCCOc1ccn(-c2ccccc2)c1SC
InChIInChI=1S/C13H15NOS/c1-3-15-12-9-10-14(13(12)16-2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyDJSSXZSEHFIKRZ-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.60
Rot. Bonds4

About 3-ethoxy-2-methylsulfanyl-1-phenylpyrrole

3-ethoxy-2-methylsulfanyl-1-phenylpyrrole (PubChem CID 3699542) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-ethoxy-2-methylsulfanyl-1-phenylpyrrole.

Molecular Properties

Compound Name3-ethoxy-2-methylsulfanyl-1-phenylpyrrole
PubChem CID3699542
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-ethoxy-2-methylsulfanyl-1-phenylpyrrole
SMILESCCOc1ccn(-c2ccccc2)c1SC
InChIInChI=1S/C13H15NOS/c1-3-15-12-9-10-14(13(12)16-2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyDJSSXZSEHFIKRZ-UHFFFAOYSA-N
XLogP3.60
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methylsulfanyl-1-phenylpyrrole?
The IUPAC name of 3-ethoxy-2-methylsulfanyl-1-phenylpyrrole (CID 3699542) is 3-ethoxy-2-methylsulfanyl-1-phenylpyrrole.
What is the SMILES notation for 3-ethoxy-2-methylsulfanyl-1-phenylpyrrole?
The canonical SMILES for 3-ethoxy-2-methylsulfanyl-1-phenylpyrrole is CCOc1ccn(-c2ccccc2)c1SC.
What is the InChIKey of 3-ethoxy-2-methylsulfanyl-1-phenylpyrrole?
The InChIKey is DJSSXZSEHFIKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-3-15-12-9-10-14(13(12)16-2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3.
What are the key properties of 3-ethoxy-2-methylsulfanyl-1-phenylpyrrole?
3-ethoxy-2-methylsulfanyl-1-phenylpyrrole has a molecular weight of 233.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methylsulfanyl-1-phenylpyrrole is sourced from PubChem (CID 3699542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).