2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol

C7H13NS — CID 117125586

IUPAC2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol
SMILESSCCC1=CCCNC1
InChIInChI=1S/C7H13NS/c9-5-3-7-2-1-4-8-6-7/h2,8-9H,1,3-6H2
InChIKeyZVHWVBHZJDHWID-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.23
Rot. Bonds2

About 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol

2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol (PubChem CID 117125586) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol.

Molecular Properties

Compound Name2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol
PubChem CID117125586
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol
SMILESSCCC1=CCCNC1
InChIInChI=1S/C7H13NS/c9-5-3-7-2-1-4-8-6-7/h2,8-9H,1,3-6H2
InChIKeyZVHWVBHZJDHWID-UHFFFAOYSA-N
XLogP1.23
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2,3,6-tetrahydropyridin-5-yl)ethanamine
CID 117125546
4-(1,2,3,6-tetrahydropyridin-5-yl)butan-1-ol
CID 117275084
2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethioic S-acid
CID 117125675
5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine
CID 117125555
5-(2-piperidin-1-ylethyl)-1,2,3,6-tetrahydropyridine
CID 117125550
N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine
CID 117125538
ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate
CID 117125761
N-ethyl-3-(1,2,3,6-tetrahydropyridin-5-yl)propanamide
CID 117125760
N-ethyl-2-(1,2,3,6-tetrahydropyridin-5-yl)acetamide
CID 117125669
N-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-2-amine
CID 117205877
5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine
CID 117125518
5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-1,2,3,6-tetrahydropyridine
CID 20816

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol?
The IUPAC name of 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol (CID 117125586) is 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol.
What is the SMILES notation for 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol?
The canonical SMILES for 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol is SCCC1=CCCNC1.
What is the InChIKey of 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol?
The InChIKey is ZVHWVBHZJDHWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c9-5-3-7-2-1-4-8-6-7/h2,8-9H,1,3-6H2.
What are the key properties of 2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol?
2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol has a molecular weight of 143.25 g/mol, XLogP of 1.23, 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)ethanethiol is sourced from PubChem (CID 117125586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).