methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate

C12H23NO2S — CID 58553185

IUPACmethyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate
SMILESC=S(CCC)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C12H23NO2S/c1-4-9-16(3)13-7-5-11(6-8-13)10-12(14)15-2/h11H,3-10H2,1-2H3
InChIKeyDJDYQEXSWNALDR-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate

methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate (PubChem CID 58553185) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate
PubChem CID58553185
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate
SMILESC=S(CCC)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C12H23NO2S/c1-4-9-16(3)13-7-5-11(6-8-13)10-12(14)15-2/h11H,3-10H2,1-2H3
InChIKeyDJDYQEXSWNALDR-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(1-propylpiperidin-4-yl)acetate
CID 143432640
methyl 2-(1-butylpiperidin-4-yl)acetate
CID 29064272
methane;methyl 2-(1-methylpiperidin-4-yl)acetate
CID 160918320
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
methyl 2-[1-(2-chloroacetyl)piperidin-4-yl]acetate
CID 28748566
methyl 2-(1-hexanoylpiperidin-4-yl)acetate
CID 94830715
methyl 2-(1-ethylpyrrolidin-3-yl)acetate
CID 83980600
[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate
CID 174934092
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 2-[1-(ethylsulfamoyl)piperidin-4-yl]acetate
CID 58553182
methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate
CID 58553189
methyl 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 122164232

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate (CID 58553185) is methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate is C=S(CCC)N1CCC(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate?
The InChIKey is DJDYQEXSWNALDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-9-16(3)13-7-5-11(6-8-13)10-12(14)15-2/h11H,3-10H2,1-2H3.
What are the key properties of methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate?
methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate has a molecular weight of 245.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate is sourced from PubChem (CID 58553185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).