S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate

C9H15NOS — CID 117125712

IUPACS-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate
SMILESCSC(=O)CCC1=CCNCC1
InChIInChI=1S/C9H15NOS/c1-12-9(11)3-2-8-4-6-10-7-5-8/h4,10H,2-3,5-7H2,1H3
InChIKeyKQGNWBWWJDBSGN-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.58
Rot. Bonds3

About S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate

S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate (PubChem CID 117125712) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate.

Molecular Properties

Compound NameS-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate
PubChem CID117125712
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC NameS-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate
SMILESCSC(=O)CCC1=CCNCC1
InChIInChI=1S/C9H15NOS/c1-12-9(11)3-2-8-4-6-10-7-5-8/h4,10H,2-3,5-7H2,1H3
InChIKeyKQGNWBWWJDBSGN-UHFFFAOYSA-N
XLogP1.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate?
The IUPAC name of S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate (CID 117125712) is S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate.
What is the SMILES notation for S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate?
The canonical SMILES for S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate is CSC(=O)CCC1=CCNCC1.
What is the InChIKey of S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate?
The InChIKey is KQGNWBWWJDBSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-12-9(11)3-2-8-4-6-10-7-5-8/h4,10H,2-3,5-7H2,1H3.
What are the key properties of S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate?
S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate has a molecular weight of 185.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)propanethioate is sourced from PubChem (CID 117125712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).