1,3-dimethylpyrrole-2-thiol

C6H9NS — CID 89383103

IUPAC1,3-dimethylpyrrole-2-thiol
SMILESCc1ccn(C)c1S
InChIInChI=1S/C6H9NS/c1-5-3-4-7(2)6(5)8/h3-4,8H,1-2H3
InChIKeyGMJPXVUSCMXYRP-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.62
Rot. Bonds

About 1,3-dimethylpyrrole-2-thiol

1,3-dimethylpyrrole-2-thiol (PubChem CID 89383103) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 1,3-dimethylpyrrole-2-thiol.

Molecular Properties

Compound Name1,3-dimethylpyrrole-2-thiol
PubChem CID89383103
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name1,3-dimethylpyrrole-2-thiol
SMILESCc1ccn(C)c1S
InChIInChI=1S/C6H9NS/c1-5-3-4-7(2)6(5)8/h3-4,8H,1-2H3
InChIKeyGMJPXVUSCMXYRP-UHFFFAOYSA-N
XLogP1.62
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrrole-2-thiol?
The IUPAC name of 1,3-dimethylpyrrole-2-thiol (CID 89383103) is 1,3-dimethylpyrrole-2-thiol.
What is the SMILES notation for 1,3-dimethylpyrrole-2-thiol?
The canonical SMILES for 1,3-dimethylpyrrole-2-thiol is Cc1ccn(C)c1S.
What is the InChIKey of 1,3-dimethylpyrrole-2-thiol?
The InChIKey is GMJPXVUSCMXYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-5-3-4-7(2)6(5)8/h3-4,8H,1-2H3.
What are the key properties of 1,3-dimethylpyrrole-2-thiol?
1,3-dimethylpyrrole-2-thiol has a molecular weight of 127.21 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrrole-2-thiol is sourced from PubChem (CID 89383103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).