1-[3-(methylsulfanylmethyl)phenyl]pyrrole

C12H13NS — CID 130139599

IUPAC1-[3-(methylsulfanylmethyl)phenyl]pyrrole
SMILESCSCc1cccc(-n2cccc2)c1
InChIInChI=1S/C12H13NS/c1-14-10-11-5-4-6-12(9-11)13-7-2-3-8-13/h2-9H,10H2,1H3
InChIKeyLCRIXCROJZSICT-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.34
Rot. Bonds3

About 1-[3-(methylsulfanylmethyl)phenyl]pyrrole

1-[3-(methylsulfanylmethyl)phenyl]pyrrole (PubChem CID 130139599) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-[3-(methylsulfanylmethyl)phenyl]pyrrole.

Molecular Properties

Compound Name1-[3-(methylsulfanylmethyl)phenyl]pyrrole
PubChem CID130139599
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name1-[3-(methylsulfanylmethyl)phenyl]pyrrole
SMILESCSCc1cccc(-n2cccc2)c1
InChIInChI=1S/C12H13NS/c1-14-10-11-5-4-6-12(9-11)13-7-2-3-8-13/h2-9H,10H2,1H3
InChIKeyLCRIXCROJZSICT-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfanylmethyl)phenyl]pyrrole?
The IUPAC name of 1-[3-(methylsulfanylmethyl)phenyl]pyrrole (CID 130139599) is 1-[3-(methylsulfanylmethyl)phenyl]pyrrole.
What is the SMILES notation for 1-[3-(methylsulfanylmethyl)phenyl]pyrrole?
The canonical SMILES for 1-[3-(methylsulfanylmethyl)phenyl]pyrrole is CSCc1cccc(-n2cccc2)c1.
What is the InChIKey of 1-[3-(methylsulfanylmethyl)phenyl]pyrrole?
The InChIKey is LCRIXCROJZSICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-14-10-11-5-4-6-12(9-11)13-7-2-3-8-13/h2-9H,10H2,1H3.
What are the key properties of 1-[3-(methylsulfanylmethyl)phenyl]pyrrole?
1-[3-(methylsulfanylmethyl)phenyl]pyrrole has a molecular weight of 203.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfanylmethyl)phenyl]pyrrole is sourced from PubChem (CID 130139599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).