[3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone

C12H17NO2S2 — CID 107037197

IUPAC[3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
SMILESCOCC1CCCN(C(=O)c2cc(S)cs2)C1
InChIInChI=1S/C12H17NO2S2/c1-15-7-9-3-2-4-13(6-9)12(14)11-5-10(16)8-17-11/h5,8-9,16H,2-4,6-7H2,1H3
InChIKeyFTTFHABWQOOUOG-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.54
Rot. Bonds3

About [3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone

[3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone (PubChem CID 107037197) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is [3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
PubChem CID107037197
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name[3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
SMILESCOCC1CCCN(C(=O)c2cc(S)cs2)C1
InChIInChI=1S/C12H17NO2S2/c1-15-7-9-3-2-4-13(6-9)12(14)11-5-10(16)8-17-11/h5,8-9,16H,2-4,6-7H2,1H3
InChIKeyFTTFHABWQOOUOG-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(methoxymethyl)piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 52992866
(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107027846
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107034180
(2-ethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107023690
[3-(methoxymethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 90504931
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 90505051
(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 131140557
1-(4-methoxythiophene-2-carbonyl)-3-[(sulfamoylamino)methyl]piperidine
CID 79461060
(4-bromo-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113259178
3-(methoxymethyl)-N-methylpiperidine-1-carboxamide
CID 103663303
5-[3-(methoxymethyl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685568
(4,5-dichloro-2-methoxyphenyl)-[(3S)-3-(methoxymethyl)piperidin-1-yl]methanone
CID 97221393

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone?
The IUPAC name of [3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone (CID 107037197) is [3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone.
What is the SMILES notation for [3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone?
The canonical SMILES for [3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone is COCC1CCCN(C(=O)c2cc(S)cs2)C1.
What is the InChIKey of [3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone?
The InChIKey is FTTFHABWQOOUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-15-7-9-3-2-4-13(6-9)12(14)11-5-10(16)8-17-11/h5,8-9,16H,2-4,6-7H2,1H3.
What are the key properties of [3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone?
[3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone has a molecular weight of 271.41 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 107037197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).