S-methyl 3-(1-methylpiperidin-4-yl)propanethioate

C10H19NOS — CID 147245014

IUPACS-methyl 3-(1-methylpiperidin-4-yl)propanethioate
SMILESCSC(=O)CCC1CCN(C)CC1
InChIInChI=1S/C10H19NOS/c1-11-7-5-9(6-8-11)3-4-10(12)13-2/h9H,3-8H2,1-2H3
InChIKeyCLNKJBVBZRXJGF-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.00
Rot. Bonds3

About S-methyl 3-(1-methylpiperidin-4-yl)propanethioate

S-methyl 3-(1-methylpiperidin-4-yl)propanethioate (PubChem CID 147245014) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is S-methyl 3-(1-methylpiperidin-4-yl)propanethioate.

Molecular Properties

Compound NameS-methyl 3-(1-methylpiperidin-4-yl)propanethioate
PubChem CID147245014
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC NameS-methyl 3-(1-methylpiperidin-4-yl)propanethioate
SMILESCSC(=O)CCC1CCN(C)CC1
InChIInChI=1S/C10H19NOS/c1-11-7-5-9(6-8-11)3-4-10(12)13-2/h9H,3-8H2,1-2H3
InChIKeyCLNKJBVBZRXJGF-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.00
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

prop-2-enyl 3-(1-methylpiperidin-4-yl)propanoate
CID 54057799
2-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]propanoic acid
CID 110837588
2-(1-methylpiperidin-4-yl)ethyl carbamate
CID 141210995
1-(4-tert-butylphenyl)-3-(1-methylpiperidin-4-yl)propan-1-one
CID 147617765
N-[2-(dimethylamino)ethyl]-3-(1-methylpiperidin-4-yl)propanamide
CID 20719712
4-(3-iodopropyl)-1-methylpiperidine
CID 18723182
ethane;N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 145305078
(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid
CID 110837593
4-amino-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide;dihydrochloride
CID 119865945
1-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-3-(1-methylpiperidin-4-yl)propan-1-one
CID 115275458
3-(4-aminocyclohexyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide
CID 63235356
N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 165116548

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-(1-methylpiperidin-4-yl)propanethioate?
The IUPAC name of S-methyl 3-(1-methylpiperidin-4-yl)propanethioate (CID 147245014) is S-methyl 3-(1-methylpiperidin-4-yl)propanethioate.
What is the SMILES notation for S-methyl 3-(1-methylpiperidin-4-yl)propanethioate?
The canonical SMILES for S-methyl 3-(1-methylpiperidin-4-yl)propanethioate is CSC(=O)CCC1CCN(C)CC1.
What is the InChIKey of S-methyl 3-(1-methylpiperidin-4-yl)propanethioate?
The InChIKey is CLNKJBVBZRXJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-11-7-5-9(6-8-11)3-4-10(12)13-2/h9H,3-8H2,1-2H3.
What are the key properties of S-methyl 3-(1-methylpiperidin-4-yl)propanethioate?
S-methyl 3-(1-methylpiperidin-4-yl)propanethioate has a molecular weight of 201.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-(1-methylpiperidin-4-yl)propanethioate is sourced from PubChem (CID 147245014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).