4H-pyridin-1-ylmethanethiol

C6H9NS — CID 22156944

IUPAC4H-pyridin-1-ylmethanethiol
SMILESSCN1C=CCC=C1
InChIInChI=1S/C6H9NS/c8-6-7-4-2-1-3-5-7/h2-5,8H,1,6H2
InChIKeyVILGRMANXZGEKP-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.61
Rot. Bonds1

About 4H-pyridin-1-ylmethanethiol

4H-pyridin-1-ylmethanethiol (PubChem CID 22156944) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 4H-pyridin-1-ylmethanethiol.

Molecular Properties

Compound Name4H-pyridin-1-ylmethanethiol
PubChem CID22156944
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name4H-pyridin-1-ylmethanethiol
SMILESSCN1C=CCC=C1
InChIInChI=1S/C6H9NS/c8-6-7-4-2-1-3-5-7/h2-5,8H,1,6H2
InChIKeyVILGRMANXZGEKP-UHFFFAOYSA-N
XLogP1.61
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.61
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 4H-pyridin-1-ylmethanethiol?
The IUPAC name of 4H-pyridin-1-ylmethanethiol (CID 22156944) is 4H-pyridin-1-ylmethanethiol.
What is the SMILES notation for 4H-pyridin-1-ylmethanethiol?
The canonical SMILES for 4H-pyridin-1-ylmethanethiol is SCN1C=CCC=C1.
What is the InChIKey of 4H-pyridin-1-ylmethanethiol?
The InChIKey is VILGRMANXZGEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c8-6-7-4-2-1-3-5-7/h2-5,8H,1,6H2.
What are the key properties of 4H-pyridin-1-ylmethanethiol?
4H-pyridin-1-ylmethanethiol has a molecular weight of 127.21 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyridin-1-ylmethanethiol is sourced from PubChem (CID 22156944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).