(2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate

C11H16NO3S- — CID 146174774

IUPAC(2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](CO)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C11H17NO3S/c1-3-5-10-6-9(8-13)7-12(16(14)15)11(10)4-2/h3-5,9,13H,1,6-8H2,2H3,(H,14,15)/p-1/b10-5-,11-4+/t9-/m1/s1
InChIKeyOIYGRDOYWNXDDF-MRWNOYJYSA-M
MW242.32 g/mol
LogP1.11
Rot. Bonds3

About (2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate

(2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate (PubChem CID 146174774) has the molecular formula C11H16NO3S- and a molecular weight of 242.32 g/mol. Its IUPAC name is (2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate.

Molecular Properties

Compound Name(2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate
PubChem CID146174774
Molecular FormulaC11H16NO3S-
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name(2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](CO)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C11H17NO3S/c1-3-5-10-6-9(8-13)7-12(16(14)15)11(10)4-2/h3-5,9,13H,1,6-8H2,2H3,(H,14,15)/p-1/b10-5-,11-4+/t9-/m1/s1
InChIKeyOIYGRDOYWNXDDF-MRWNOYJYSA-M
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate?
The IUPAC name of (2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate (CID 146174774) is (2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate.
What is the SMILES notation for (2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate?
The canonical SMILES for (2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate is C=C/C=C1/C[C@@H](CO)CN(S(=O)[O-])/C1=C/C.
What is the InChIKey of (2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate?
The InChIKey is OIYGRDOYWNXDDF-MRWNOYJYSA-M. The full InChI is InChI=1S/C11H17NO3S/c1-3-5-10-6-9(8-13)7-12(16(14)15)11(10)4-2/h3-5,9,13H,1,6-8H2,2H3,(H,14,15)/p-1/b10-5-,11-4+/t9-/m1/s1.
What are the key properties of (2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate?
(2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate has a molecular weight of 242.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5R)-2-ethylidene-5-(hydroxymethyl)-3-prop-2-enylidenepiperidine-1-sulfinate is sourced from PubChem (CID 146174774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).