1-pyridin-2-ylethanethione

C7H7NS — CID 89010255

IUPAC1-pyridin-2-ylethanethione
SMILESCC(=S)c1ccccn1
InChIInChI=1S/C7H7NS/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
InChIKeyCWFOVRDJHHZZKY-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.82
Rot. Bonds1

About 1-pyridin-2-ylethanethione

1-pyridin-2-ylethanethione (PubChem CID 89010255) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 1-pyridin-2-ylethanethione.

Molecular Properties

Compound Name1-pyridin-2-ylethanethione
PubChem CID89010255
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name1-pyridin-2-ylethanethione
SMILESCC(=S)c1ccccn1
InChIInChI=1S/C7H7NS/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
InChIKeyCWFOVRDJHHZZKY-UHFFFAOYSA-N
XLogP1.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

pyridine-2-carbothioamide;hydrochloride
CID 57440257
propan-2-one;1-pyridin-2-ylethanone
CID 158043833
1-pyridin-2-ylethanone;dihydrochloride
CID 174550471
(E)-amino-carbamothioyl-(1-pyridin-2-ylethylidene)azanium
CID 20835095
2-(3-methylbuta-1,3-dien-2-yl)pyridine
CID 91495924
molecular iodine;1-pyridin-2-ylethanone
CID 169427217
N-methyl-1-pyridin-2-ylethanimine
CID 12970828
(E)-2-pyridin-2-ylprop-1-en-1-amine
CID 22861961
bicyclo[2.2.0]hexa-1,3,5-triene;1-pyridin-2-ylethanone
CID 22757609
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
2-[(Z)-3-methylsulfanylbut-2-en-2-yl]pyridine
CID 138698703
N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide
CID 15592021

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-ylethanethione?
The IUPAC name of 1-pyridin-2-ylethanethione (CID 89010255) is 1-pyridin-2-ylethanethione.
What is the SMILES notation for 1-pyridin-2-ylethanethione?
The canonical SMILES for 1-pyridin-2-ylethanethione is CC(=S)c1ccccn1.
What is the InChIKey of 1-pyridin-2-ylethanethione?
The InChIKey is CWFOVRDJHHZZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3.
What are the key properties of 1-pyridin-2-ylethanethione?
1-pyridin-2-ylethanethione has a molecular weight of 137.21 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-ylethanethione is sourced from PubChem (CID 89010255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).