S-pyridin-2-yl cyclohexanecarbothioate

C12H15NOS — CID 12531414

IUPACS-pyridin-2-yl cyclohexanecarbothioate
SMILESO=C(Sc1ccccn1)C1CCCCC1
InChIInChI=1S/C12H15NOS/c14-12(10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h4-5,8-10H,1-3,6-7H2
InChIKeyXTVDPOMFFZQWSJ-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.28
Rot. Bonds2

About S-pyridin-2-yl cyclohexanecarbothioate

S-pyridin-2-yl cyclohexanecarbothioate (PubChem CID 12531414) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is S-pyridin-2-yl cyclohexanecarbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl cyclohexanecarbothioate
PubChem CID12531414
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC NameS-pyridin-2-yl cyclohexanecarbothioate
SMILESO=C(Sc1ccccn1)C1CCCCC1
InChIInChI=1S/C12H15NOS/c14-12(10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h4-5,8-10H,1-3,6-7H2
InChIKeyXTVDPOMFFZQWSJ-UHFFFAOYSA-N
XLogP3.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl cyclopentanecarbothioate
CID 14090314
S-quinolin-8-yl cyclohexanecarbothioate
CID 70789803
S-pyridin-2-yl pyridine-2-carbothioate
CID 121216656
formic acid;S-quinolin-8-yl cyclohexanecarbothioate
CID 70789851
2-pyridin-2-ylsulfanylcyclohexan-1-ol
CID 13434052
methyl 2-cyclohexyl-2-pyridin-2-ylsulfanylacetate
CID 15933310
N-cycloheptyl-3-(pyridin-2-yldisulfanyl)propanamide
CID 129099202
[(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate
CID 172715272
(E)-1-pyridin-2-ylsulfanylprop-1-en-1-ol
CID 88974349
S-pyridin-2-yl pent-4-ynethioate
CID 58762612
methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate
CID 15305076
tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158451373

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl cyclohexanecarbothioate?
The IUPAC name of S-pyridin-2-yl cyclohexanecarbothioate (CID 12531414) is S-pyridin-2-yl cyclohexanecarbothioate.
What is the SMILES notation for S-pyridin-2-yl cyclohexanecarbothioate?
The canonical SMILES for S-pyridin-2-yl cyclohexanecarbothioate is O=C(Sc1ccccn1)C1CCCCC1.
What is the InChIKey of S-pyridin-2-yl cyclohexanecarbothioate?
The InChIKey is XTVDPOMFFZQWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c14-12(10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h4-5,8-10H,1-3,6-7H2.
What are the key properties of S-pyridin-2-yl cyclohexanecarbothioate?
S-pyridin-2-yl cyclohexanecarbothioate has a molecular weight of 221.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl cyclohexanecarbothioate is sourced from PubChem (CID 12531414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).