S-methyl 2-piperidin-3-ylethanethioate

C8H15NOS — CID 117125822

IUPACS-methyl 2-piperidin-3-ylethanethioate
SMILESCSC(=O)CC1CCCNC1
InChIInChI=1S/C8H15NOS/c1-11-8(10)5-7-3-2-4-9-6-7/h7,9H,2-6H2,1H3
InChIKeyLAVHJPWRDJOBDP-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.27
Rot. Bonds2

About S-methyl 2-piperidin-3-ylethanethioate

S-methyl 2-piperidin-3-ylethanethioate (PubChem CID 117125822) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is S-methyl 2-piperidin-3-ylethanethioate.

Molecular Properties

Compound NameS-methyl 2-piperidin-3-ylethanethioate
PubChem CID117125822
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC NameS-methyl 2-piperidin-3-ylethanethioate
SMILESCSC(=O)CC1CCCNC1
InChIInChI=1S/C8H15NOS/c1-11-8(10)5-7-3-2-4-9-6-7/h7,9H,2-6H2,1H3
InChIKeyLAVHJPWRDJOBDP-UHFFFAOYSA-N
XLogP1.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
3-(methylsulfanylmethyl)piperidine
CID 22276228
N-oxo-2-piperidin-3-ylacetamide
CID 163768787
ethyl 2-[(3S)-piperidin-3-yl]acetate
CID 7016849
(3S)-3-(methylsulfanylmethyl)piperidine;hydrochloride
CID 169179223
2-(piperidin-3-ylmethyl)prop-2-enoic acid
CID 117266961
3-methyl-1-piperidin-3-ylpentan-2-one
CID 116564111
2-[carboxymethyl-(2-piperidin-3-ylacetyl)amino]acetic acid
CID 63645070
2-methylsulfanyl-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119462298
N-[[(3R)-piperidin-3-yl]methyl]ethanamine
CID 86317945
2-[(3S)-piperidin-3-yl]ethyl 2-methylpropanoate
CID 86319632
N,N-bis(cyanomethyl)-2-piperidin-3-ylacetamide
CID 62675226

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-piperidin-3-ylethanethioate?
The IUPAC name of S-methyl 2-piperidin-3-ylethanethioate (CID 117125822) is S-methyl 2-piperidin-3-ylethanethioate.
What is the SMILES notation for S-methyl 2-piperidin-3-ylethanethioate?
The canonical SMILES for S-methyl 2-piperidin-3-ylethanethioate is CSC(=O)CC1CCCNC1.
What is the InChIKey of S-methyl 2-piperidin-3-ylethanethioate?
The InChIKey is LAVHJPWRDJOBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-11-8(10)5-7-3-2-4-9-6-7/h7,9H,2-6H2,1H3.
What are the key properties of S-methyl 2-piperidin-3-ylethanethioate?
S-methyl 2-piperidin-3-ylethanethioate has a molecular weight of 173.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-piperidin-3-ylethanethioate is sourced from PubChem (CID 117125822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).