(1-ethanethioylpiperidin-4-yl)methyl methanesulfonate

C9H17NO3S2 — CID 86641161

IUPAC(1-ethanethioylpiperidin-4-yl)methyl methanesulfonate
SMILESCC(=S)N1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C9H17NO3S2/c1-8(14)10-5-3-9(4-6-10)7-13-15(2,11)12/h9H,3-7H2,1-2H3
InChIKeyPEQYTKVMXJTNRO-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.02
Rot. Bonds3

About (1-ethanethioylpiperidin-4-yl)methyl methanesulfonate

(1-ethanethioylpiperidin-4-yl)methyl methanesulfonate (PubChem CID 86641161) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (1-ethanethioylpiperidin-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-ethanethioylpiperidin-4-yl)methyl methanesulfonate
PubChem CID86641161
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Name(1-ethanethioylpiperidin-4-yl)methyl methanesulfonate
SMILESCC(=S)N1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C9H17NO3S2/c1-8(14)10-5-3-9(4-6-10)7-13-15(2,11)12/h9H,3-7H2,1-2H3
InChIKeyPEQYTKVMXJTNRO-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of (1-ethanethioylpiperidin-4-yl)methyl methanesulfonate?
The IUPAC name of (1-ethanethioylpiperidin-4-yl)methyl methanesulfonate (CID 86641161) is (1-ethanethioylpiperidin-4-yl)methyl methanesulfonate.
What is the SMILES notation for (1-ethanethioylpiperidin-4-yl)methyl methanesulfonate?
The canonical SMILES for (1-ethanethioylpiperidin-4-yl)methyl methanesulfonate is CC(=S)N1CCC(COS(C)(=O)=O)CC1.
What is the InChIKey of (1-ethanethioylpiperidin-4-yl)methyl methanesulfonate?
The InChIKey is PEQYTKVMXJTNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-8(14)10-5-3-9(4-6-10)7-13-15(2,11)12/h9H,3-7H2,1-2H3.
What are the key properties of (1-ethanethioylpiperidin-4-yl)methyl methanesulfonate?
(1-ethanethioylpiperidin-4-yl)methyl methanesulfonate has a molecular weight of 251.37 g/mol, XLogP of 1.02, 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)methyl methanesulfonate is sourced from PubChem (CID 86641161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).