(6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol

C13H24N2S — CID 166963491

IUPAC(6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol
SMILESC/C=C(\C=C(/C)N(C)C)[C@H]1CCC(S)CN1
InChIInChI=1S/C13H24N2S/c1-5-11(8-10(2)15(3)4)13-7-6-12(16)9-14-13/h5,8,12-14,16H,6-7,9H2,1-4H3/b10-8+,11-5+/t12?,13-/m1/s1
InChIKeyOAJNWUBFGQXTMZ-LDNJBWPVSA-N
MW240.42 g/mol
LogP2.45
Rot. Bonds3

About (6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol

(6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol (PubChem CID 166963491) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is (6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol.

Molecular Properties

Compound Name(6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol
PubChem CID166963491
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name(6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol
SMILESC/C=C(\C=C(/C)N(C)C)[C@H]1CCC(S)CN1
InChIInChI=1S/C13H24N2S/c1-5-11(8-10(2)15(3)4)13-7-6-12(16)9-14-13/h5,8,12-14,16H,6-7,9H2,1-4H3/b10-8+,11-5+/t12?,13-/m1/s1
InChIKeyOAJNWUBFGQXTMZ-LDNJBWPVSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol?
The IUPAC name of (6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol (CID 166963491) is (6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol.
What is the SMILES notation for (6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol?
The canonical SMILES for (6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol is C/C=C(\C=C(/C)N(C)C)[C@H]1CCC(S)CN1.
What is the InChIKey of (6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol?
The InChIKey is OAJNWUBFGQXTMZ-LDNJBWPVSA-N. The full InChI is InChI=1S/C13H24N2S/c1-5-11(8-10(2)15(3)4)13-7-6-12(16)9-14-13/h5,8,12-14,16H,6-7,9H2,1-4H3/b10-8+,11-5+/t12?,13-/m1/s1.
What are the key properties of (6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol?
(6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol has a molecular weight of 240.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2E,4E)-5-(dimethylamino)hexa-2,4-dien-3-yl]piperidine-3-thiol is sourced from PubChem (CID 166963491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).