(1-ethanethioylpiperidin-4-yl) ethanesulfonate

C9H17NO3S2 — CID 174593388

IUPAC(1-ethanethioylpiperidin-4-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CCN(C(C)=S)CC1
InChIInChI=1S/C9H17NO3S2/c1-3-15(11,12)13-9-4-6-10(7-5-9)8(2)14/h9H,3-7H2,1-2H3
InChIKeyNOJRKHWAZWRZDV-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.16
Rot. Bonds3

About (1-ethanethioylpiperidin-4-yl) ethanesulfonate

(1-ethanethioylpiperidin-4-yl) ethanesulfonate (PubChem CID 174593388) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (1-ethanethioylpiperidin-4-yl) ethanesulfonate.

Molecular Properties

Compound Name(1-ethanethioylpiperidin-4-yl) ethanesulfonate
PubChem CID174593388
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Name(1-ethanethioylpiperidin-4-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CCN(C(C)=S)CC1
InChIInChI=1S/C9H17NO3S2/c1-3-15(11,12)13-9-4-6-10(7-5-9)8(2)14/h9H,3-7H2,1-2H3
InChIKeyNOJRKHWAZWRZDV-UHFFFAOYSA-N
XLogP1.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1-prop-2-enoylpiperidin-3-yl) ethanesulfonate
CID 175033665
(1-propanoylpyrrolidin-3-yl) methanesulfonate
CID 123443494
(4-methylsulfanylcyclohexyl) ethanesulfonate
CID 175505235
dioxan-4-yl ethanesulfonate
CID 175221375
(3S)-3-(2,2-dimethylpropylsulfonyloxy)pyrrolidine-1-carboxylic acid
CID 87292695
(3R)-3-(2,2-dimethylpropylsulfonyloxy)pyrrolidine-1-carboxylic acid
CID 87292136
1-acetyloxyethyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 139980937
cyclopropyloxysulfonylmethyl propanoate
CID 174799790
1-[(3R)-3-ethoxypyrrolidin-1-yl]ethanone
CID 57091302
3-(4-ethoxypiperidin-1-yl)-3-oxopropanethioamide
CID 61215632
3-(cyclopropylmethoxy)-N-propylpyrrolidine-1-carboxamide
CID 121197651
1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione
CID 103533267

Frequently Asked Questions

What is the IUPAC name of (1-ethanethioylpiperidin-4-yl) ethanesulfonate?
The IUPAC name of (1-ethanethioylpiperidin-4-yl) ethanesulfonate (CID 174593388) is (1-ethanethioylpiperidin-4-yl) ethanesulfonate.
What is the SMILES notation for (1-ethanethioylpiperidin-4-yl) ethanesulfonate?
The canonical SMILES for (1-ethanethioylpiperidin-4-yl) ethanesulfonate is CCS(=O)(=O)OC1CCN(C(C)=S)CC1.
What is the InChIKey of (1-ethanethioylpiperidin-4-yl) ethanesulfonate?
The InChIKey is NOJRKHWAZWRZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-3-15(11,12)13-9-4-6-10(7-5-9)8(2)14/h9H,3-7H2,1-2H3.
What are the key properties of (1-ethanethioylpiperidin-4-yl) ethanesulfonate?
(1-ethanethioylpiperidin-4-yl) ethanesulfonate has a molecular weight of 251.37 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethanethioylpiperidin-4-yl) ethanesulfonate is sourced from PubChem (CID 174593388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).