2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole

C14H17NS — CID 143407080

IUPAC2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole
SMILESCSCc1cccc(-n2c(C)ccc2C)c1
InChIInChI=1S/C14H17NS/c1-11-7-8-12(2)15(11)14-6-4-5-13(9-14)10-16-3/h4-9H,10H2,1-3H3
InChIKeyQEJMDYVVUXRPCP-UHFFFAOYSA-N
MW231.36 g/mol
LogP3.96
Rot. Bonds3

About 2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole

2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole (PubChem CID 143407080) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole
PubChem CID143407080
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole
SMILESCSCc1cccc(-n2c(C)ccc2C)c1
InChIInChI=1S/C14H17NS/c1-11-7-8-12(2)15(11)14-6-4-5-13(9-14)10-16-3/h4-9H,10H2,1-3H3
InChIKeyQEJMDYVVUXRPCP-UHFFFAOYSA-N
XLogP3.96
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole?
The IUPAC name of 2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole (CID 143407080) is 2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole?
The canonical SMILES for 2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole is CSCc1cccc(-n2c(C)ccc2C)c1.
What is the InChIKey of 2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole?
The InChIKey is QEJMDYVVUXRPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-11-7-8-12(2)15(11)14-6-4-5-13(9-14)10-16-3/h4-9H,10H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole?
2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole has a molecular weight of 231.36 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole is sourced from PubChem (CID 143407080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).