(2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate

C14H19N2O3S- — CID 146175016

IUPAC(2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](CNC(C)=O)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C14H20N2O3S/c1-4-6-13-8-12(9-15-11(3)17)10-16(20(18)19)14(13)7-5-2/h4-7,12H,1-2,8-10H2,3H3,(H,15,17)(H,18,19)/p-1/b13-6-,14-7+/t12-/m0/s1
InChIKeyVSXAMUKXPSPARL-QUDVQEBQSA-M
MW295.38 g/mol
LogP1.42
Rot. Bonds5

About (2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate

(2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate (PubChem CID 146175016) has the molecular formula C14H19N2O3S- and a molecular weight of 295.38 g/mol. Its IUPAC name is (2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate.

Molecular Properties

Compound Name(2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate
PubChem CID146175016
Molecular FormulaC14H19N2O3S-
Molecular Weight295.38 g/mol
Exact Mass295.11
IUPAC Name(2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](CNC(C)=O)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C14H20N2O3S/c1-4-6-13-8-12(9-15-11(3)17)10-16(20(18)19)14(13)7-5-2/h4-7,12H,1-2,8-10H2,3H3,(H,15,17)(H,18,19)/p-1/b13-6-,14-7+/t12-/m0/s1
InChIKeyVSXAMUKXPSPARL-QUDVQEBQSA-M
XLogP1.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.42
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,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
The IUPAC name of (2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate (CID 146175016) is (2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate.
What is the SMILES notation for (2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
The canonical SMILES for (2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate is C=C/C=C1/C[C@@H](CNC(C)=O)CN(S(=O)[O-])/C1=C/C=C.
What is the InChIKey of (2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
The InChIKey is VSXAMUKXPSPARL-QUDVQEBQSA-M. The full InChI is InChI=1S/C14H20N2O3S/c1-4-6-13-8-12(9-15-11(3)17)10-16(20(18)19)14(13)7-5-2/h4-7,12H,1-2,8-10H2,3H3,(H,15,17)(H,18,19)/p-1/b13-6-,14-7+/t12-/m0/s1.
What are the key properties of (2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
(2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate has a molecular weight of 295.38 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5S)-5-(acetamidomethyl)-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate is sourced from PubChem (CID 146175016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).