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

C9H17NOS — CID 71661000

IUPACS-(1-methylpiperidin-4-yl) propanethioate
SMILESCCC(=O)SC1CCN(C)CC1
InChIInChI=1S/C9H17NOS/c1-3-9(11)12-8-4-6-10(2)7-5-8/h8H,3-7H2,1-2H3
InChIKeyVFVOGAIAEJDHKN-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.75
Rot. Bonds2

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

S-(1-methylpiperidin-4-yl) propanethioate (PubChem CID 71661000) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is S-(1-methylpiperidin-4-yl) propanethioate.

Molecular Properties

Compound NameS-(1-methylpiperidin-4-yl) propanethioate
PubChem CID71661000
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC NameS-(1-methylpiperidin-4-yl) propanethioate
SMILESCCC(=O)SC1CCN(C)CC1
InChIInChI=1S/C9H17NOS/c1-3-9(11)12-8-4-6-10(2)7-5-8/h8H,3-7H2,1-2H3
InChIKeyVFVOGAIAEJDHKN-UHFFFAOYSA-N
XLogP1.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.75
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

(1-methylpiperidin-4-yl) carbamimidothioate
CID 164875555
1-(1-methylpiperidin-4-yl)oxybutan-2-one
CID 143481860
S-methyl 3-(1-methylpiperidin-4-yl)propanethioate
CID 147245014
dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate
CID 174256020
2-(1-methylpiperidin-4-yl)hexanoic acid
CID 174928941
1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 96635007
5-ethyl-1-methylazepane-4-carboxylic acid
CID 84769802
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
2-(1-methylpiperidin-4-yl)-3-methylsulfanylpropan-1-amine
CID 117239456
1-(1-methylpiperidin-4-yl)pentan-2-one
CID 58553181
3-fluoro-3-(1-methylpiperidin-4-yl)propanoic acid
CID 83856314
hexanoic acid;1-methylpiperidine-4-carboxylic acid
CID 159741110

Frequently Asked Questions

What is the IUPAC name of S-(1-methylpiperidin-4-yl) propanethioate?
The IUPAC name of S-(1-methylpiperidin-4-yl) propanethioate (CID 71661000) is S-(1-methylpiperidin-4-yl) propanethioate.
What is the SMILES notation for S-(1-methylpiperidin-4-yl) propanethioate?
The canonical SMILES for S-(1-methylpiperidin-4-yl) propanethioate is CCC(=O)SC1CCN(C)CC1.
What is the InChIKey of S-(1-methylpiperidin-4-yl) propanethioate?
The InChIKey is VFVOGAIAEJDHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-3-9(11)12-8-4-6-10(2)7-5-8/h8H,3-7H2,1-2H3.
What are the key properties of S-(1-methylpiperidin-4-yl) propanethioate?
S-(1-methylpiperidin-4-yl) propanethioate has a molecular weight of 187.31 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-methylpiperidin-4-yl) propanethioate is sourced from PubChem (CID 71661000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).