S-[(3-methyl-2-pyridinyl)methyl] propanethioate

C10H13NOS — CID 14109335

IUPACS-[(3-methyl-2-pyridinyl)methyl] propanethioate
SMILESCCC(=O)SCc1ncccc1C
InChIInChI=1S/C10H13NOS/c1-3-10(12)13-7-9-8(2)5-4-6-11-9/h4-6H,3,7H2,1-2H3
InChIKeyORTDBZIEFDEAOT-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.56
Rot. Bonds3

About S-[(3-methyl-2-pyridinyl)methyl] propanethioate

S-[(3-methyl-2-pyridinyl)methyl] propanethioate (PubChem CID 14109335) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is S-[(3-methyl-2-pyridinyl)methyl] propanethioate.

Molecular Properties

Compound NameS-[(3-methyl-2-pyridinyl)methyl] propanethioate
PubChem CID14109335
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameS-[(3-methyl-2-pyridinyl)methyl] propanethioate
SMILESCCC(=O)SCc1ncccc1C
InChIInChI=1S/C10H13NOS/c1-3-10(12)13-7-9-8(2)5-4-6-11-9/h4-6H,3,7H2,1-2H3
InChIKeyORTDBZIEFDEAOT-UHFFFAOYSA-N
XLogP2.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.56
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

(3-methyl-2-pyridinyl)methyl carbamimidothioate
CID 112651554
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701
2-(3-methyl-2-pyridinyl)-1-pyrimidin-2-ylethanone
CID 114552859
azane;2-butyl-3-methylpyridine
CID 175305988
1-(3-methyl-2-pyridinyl)decan-2-one
CID 66447638
N-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamoyl chloride
CID 146479339
1,1,1-trifluoro-3-(3-methyl-2-pyridinyl)propan-2-one
CID 15357183
3-(3-methyl-2-pyridinyl)propanamide
CID 20592751
methyl 2-(3-methyl-2-pyridinyl)acetate
CID 59570556
N-methyl-2-(3-methyl-2-pyridinyl)acetamide
CID 13400651
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
2-hexyl-3-methylpyridine;methanesulfonic acid
CID 174850851

Frequently Asked Questions

What is the IUPAC name of S-[(3-methyl-2-pyridinyl)methyl] propanethioate?
The IUPAC name of S-[(3-methyl-2-pyridinyl)methyl] propanethioate (CID 14109335) is S-[(3-methyl-2-pyridinyl)methyl] propanethioate.
What is the SMILES notation for S-[(3-methyl-2-pyridinyl)methyl] propanethioate?
The canonical SMILES for S-[(3-methyl-2-pyridinyl)methyl] propanethioate is CCC(=O)SCc1ncccc1C.
What is the InChIKey of S-[(3-methyl-2-pyridinyl)methyl] propanethioate?
The InChIKey is ORTDBZIEFDEAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-3-10(12)13-7-9-8(2)5-4-6-11-9/h4-6H,3,7H2,1-2H3.
What are the key properties of S-[(3-methyl-2-pyridinyl)methyl] propanethioate?
S-[(3-methyl-2-pyridinyl)methyl] propanethioate has a molecular weight of 195.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3-methyl-2-pyridinyl)methyl] propanethioate is sourced from PubChem (CID 14109335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).