1,4,4-trimethylpyridine-3-thiol

C8H13NS — CID 138478151

IUPAC1,4,4-trimethylpyridine-3-thiol
SMILESCN1C=CC(C)(C)C(S)=C1
InChIInChI=1S/C8H13NS/c1-8(2)4-5-9(3)6-7(8)10/h4-6,10H,1-3H3
InChIKeyUAJYXLVZRJDRNR-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.24
Rot. Bonds

About 1,4,4-trimethylpyridine-3-thiol

1,4,4-trimethylpyridine-3-thiol (PubChem CID 138478151) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 1,4,4-trimethylpyridine-3-thiol.

Molecular Properties

Compound Name1,4,4-trimethylpyridine-3-thiol
PubChem CID138478151
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name1,4,4-trimethylpyridine-3-thiol
SMILESCN1C=CC(C)(C)C(S)=C1
InChIInChI=1S/C8H13NS/c1-8(2)4-5-9(3)6-7(8)10/h4-6,10H,1-3H3
InChIKeyUAJYXLVZRJDRNR-UHFFFAOYSA-N
XLogP2.24
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.24
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 1,4,4-trimethylpyridine-3-thiol?
The IUPAC name of 1,4,4-trimethylpyridine-3-thiol (CID 138478151) is 1,4,4-trimethylpyridine-3-thiol.
What is the SMILES notation for 1,4,4-trimethylpyridine-3-thiol?
The canonical SMILES for 1,4,4-trimethylpyridine-3-thiol is CN1C=CC(C)(C)C(S)=C1.
What is the InChIKey of 1,4,4-trimethylpyridine-3-thiol?
The InChIKey is UAJYXLVZRJDRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-8(2)4-5-9(3)6-7(8)10/h4-6,10H,1-3H3.
What are the key properties of 1,4,4-trimethylpyridine-3-thiol?
1,4,4-trimethylpyridine-3-thiol has a molecular weight of 155.27 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethylpyridine-3-thiol is sourced from PubChem (CID 138478151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).