2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid

C7H11NOS — CID 117125675

IUPAC2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid
SMILESO=C(S)CC1=CCCNC1
InChIInChI=1S/C7H11NOS/c9-7(10)4-6-2-1-3-8-5-6/h2,8H,1,3-5H2,(H,9,10)
InChIKeyBLDAXGHWPZCLOD-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.75
Rot. Bonds2

About 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid

2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid (PubChem CID 117125675) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid
PubChem CID117125675
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid
SMILESO=C(S)CC1=CCCNC1
InChIInChI=1S/C7H11NOS/c9-7(10)4-6-2-1-3-8-5-6/h2,8H,1,3-5H2,(H,9,10)
InChIKeyBLDAXGHWPZCLOD-UHFFFAOYSA-N
XLogP0.75
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid?
The IUPAC name of 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid (CID 117125675) is 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid?
The canonical SMILES for 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid is O=C(S)CC1=CCCNC1.
What is the InChIKey of 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid?
The InChIKey is BLDAXGHWPZCLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c9-7(10)4-6-2-1-3-8-5-6/h2,8H,1,3-5H2,(H,9,10).
What are the key properties of 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid?
2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid has a molecular weight of 157.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid is sourced from PubChem (CID 117125675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).