3-benzylsulfanyl-4-methyl-2H-pyrrole

C12H13NS — CID 161350219

IUPAC3-benzylsulfanyl-4-methyl-2H-pyrrole
SMILESCC1=C(SCc2ccccc2)CN=C1
InChIInChI=1S/C12H13NS/c1-10-7-13-8-12(10)14-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyVNVIUTZVJQTJJA-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.28
Rot. Bonds3

About 3-benzylsulfanyl-4-methyl-2H-pyrrole

3-benzylsulfanyl-4-methyl-2H-pyrrole (PubChem CID 161350219) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-methyl-2H-pyrrole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-methyl-2H-pyrrole
PubChem CID161350219
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name3-benzylsulfanyl-4-methyl-2H-pyrrole
SMILESCC1=C(SCc2ccccc2)CN=C1
InChIInChI=1S/C12H13NS/c1-10-7-13-8-12(10)14-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyVNVIUTZVJQTJJA-UHFFFAOYSA-N
XLogP3.28
TPSA12.36 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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-methyl-2H-pyrrole?
The IUPAC name of 3-benzylsulfanyl-4-methyl-2H-pyrrole (CID 161350219) is 3-benzylsulfanyl-4-methyl-2H-pyrrole.
What is the SMILES notation for 3-benzylsulfanyl-4-methyl-2H-pyrrole?
The canonical SMILES for 3-benzylsulfanyl-4-methyl-2H-pyrrole is CC1=C(SCc2ccccc2)CN=C1.
What is the InChIKey of 3-benzylsulfanyl-4-methyl-2H-pyrrole?
The InChIKey is VNVIUTZVJQTJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-10-7-13-8-12(10)14-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-methyl-2H-pyrrole?
3-benzylsulfanyl-4-methyl-2H-pyrrole has a molecular weight of 203.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-methyl-2H-pyrrole is sourced from PubChem (CID 161350219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).