O-pentyl pyridine-2-carbothioate

C11H15NOS — CID 88693727

IUPACO-pentyl pyridine-2-carbothioate
SMILESCCCCCOC(=S)c1ccccn1
InChIInChI=1S/C11H15NOS/c1-2-3-6-9-13-11(14)10-7-4-5-8-12-10/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyOKFBXFFBUIMPLQ-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.96
Rot. Bonds5

About O-pentyl pyridine-2-carbothioate

O-pentyl pyridine-2-carbothioate (PubChem CID 88693727) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is O-pentyl pyridine-2-carbothioate.

Molecular Properties

Compound NameO-pentyl pyridine-2-carbothioate
PubChem CID88693727
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC NameO-pentyl pyridine-2-carbothioate
SMILESCCCCCOC(=S)c1ccccn1
InChIInChI=1S/C11H15NOS/c1-2-3-6-9-13-11(14)10-7-4-5-8-12-10/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyOKFBXFFBUIMPLQ-UHFFFAOYSA-N
XLogP2.96
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-2-ylhexan-1-one
CID 556347
2-hept-1-en-2-ylpyridine
CID 67857415
hexyl 4-pyridin-2-ylbenzoate
CID 132598707
N-(4-hexoxyphenyl)pyridine-2-carboxamide
CID 17353110
methanol;pentyl benzoate
CID 175222419
undecyl 2-[3-(pyridine-2-carbonylamino)anilino]acetate
CID 171978388
(2-decanoyloxy-1,2-dipyridin-2-ylethenyl) decanoate
CID 54192954
(NZ)-N-(1-pyridin-2-ylundecylidene)hydroxylamine
CID 136790254
N-(1-pyridin-2-ylheptylidene)hydroxylamine
CID 658439
1-pyridin-2-ylethanethione
CID 89010255
3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 75849804
3-(pentoxymethyl)pyridine-2-carbothioamide
CID 62894304

Frequently Asked Questions

What is the IUPAC name of O-pentyl pyridine-2-carbothioate?
The IUPAC name of O-pentyl pyridine-2-carbothioate (CID 88693727) is O-pentyl pyridine-2-carbothioate.
What is the SMILES notation for O-pentyl pyridine-2-carbothioate?
The canonical SMILES for O-pentyl pyridine-2-carbothioate is CCCCCOC(=S)c1ccccn1.
What is the InChIKey of O-pentyl pyridine-2-carbothioate?
The InChIKey is OKFBXFFBUIMPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-2-3-6-9-13-11(14)10-7-4-5-8-12-10/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of O-pentyl pyridine-2-carbothioate?
O-pentyl pyridine-2-carbothioate has a molecular weight of 209.31 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-pentyl pyridine-2-carbothioate is sourced from PubChem (CID 88693727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).