S-butyl pyridine-2-carbothioate

C10H13NOS — CID 102127019

IUPACS-butyl pyridine-2-carbothioate
SMILESCCCCSC(=O)c1ccccn1
InChIInChI=1S/C10H13NOS/c1-2-3-8-13-10(12)9-6-4-5-7-11-9/h4-7H,2-3,8H2,1H3
InChIKeyIHVPUELBZKFRBG-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.76
Rot. Bonds4

About S-butyl pyridine-2-carbothioate

S-butyl pyridine-2-carbothioate (PubChem CID 102127019) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is S-butyl pyridine-2-carbothioate.

Molecular Properties

Compound NameS-butyl pyridine-2-carbothioate
PubChem CID102127019
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameS-butyl pyridine-2-carbothioate
SMILESCCCCSC(=O)c1ccccn1
InChIInChI=1S/C10H13NOS/c1-2-3-8-13-10(12)9-6-4-5-7-11-9/h4-7H,2-3,8H2,1H3
InChIKeyIHVPUELBZKFRBG-UHFFFAOYSA-N
XLogP2.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-2-ylhexan-1-one
CID 556347
N'-pentanoylpyridine-2-carbohydrazide
CID 29259706
pyridine-2-carboxylic acid;tetrabutylphosphanium
CID 160817396
butane;ethane;1-pyridin-2-ylpropan-1-one
CID 144892300
N-butyl-1-pyridin-2-ylethanimine
CID 583773
3-propylimino-1-pyridin-2-ylpropan-1-one
CID 90739015
S-pyridin-2-yl pyridine-2-carbothioate
CID 121216656
S-decyl benzenecarbothioate
CID 11616108
N-butyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 78883116
dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium
CID 10993345
(2-decanoyloxy-1,2-dipyridin-2-ylethenyl) decanoate
CID 54192954
2-hept-1-en-2-ylpyridine
CID 67857415

Frequently Asked Questions

What is the IUPAC name of S-butyl pyridine-2-carbothioate?
The IUPAC name of S-butyl pyridine-2-carbothioate (CID 102127019) is S-butyl pyridine-2-carbothioate.
What is the SMILES notation for S-butyl pyridine-2-carbothioate?
The canonical SMILES for S-butyl pyridine-2-carbothioate is CCCCSC(=O)c1ccccn1.
What is the InChIKey of S-butyl pyridine-2-carbothioate?
The InChIKey is IHVPUELBZKFRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-2-3-8-13-10(12)9-6-4-5-7-11-9/h4-7H,2-3,8H2,1H3.
What are the key properties of S-butyl pyridine-2-carbothioate?
S-butyl pyridine-2-carbothioate has a molecular weight of 195.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl pyridine-2-carbothioate is sourced from PubChem (CID 102127019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).