ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine

C14H25F2NS — CID 145127434

IUPACethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine
SMILESC=C(/C=C(\C)F)SC(C)(F)C1CCNCC1.CC
InChIInChI=1S/C12H19F2NS.C2H6/c1-9(13)8-10(2)16-12(3,14)11-4-6-15-7-5-11;1-2/h8,11,15H,2,4-7H2,1,3H3;1-2H3/b9-8+;
InChIKeyGXRPLJHFXXGPPV-HRNDJLQDSA-N
MW277.42 g/mol
LogP4.82
Rot. Bonds4

About ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine

ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine (PubChem CID 145127434) has the molecular formula C14H25F2NS and a molecular weight of 277.42 g/mol. Its IUPAC name is ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine.

Molecular Properties

Compound Nameethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine
PubChem CID145127434
Molecular FormulaC14H25F2NS
Molecular Weight277.42 g/mol
Exact Mass277.17
IUPAC Nameethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine
SMILESC=C(/C=C(\C)F)SC(C)(F)C1CCNCC1.CC
InChIInChI=1S/C12H19F2NS.C2H6/c1-9(13)8-10(2)16-12(3,14)11-4-6-15-7-5-11;1-2/h8,11,15H,2,4-7H2,1,3H3;1-2H3/b9-8+;
InChIKeyGXRPLJHFXXGPPV-HRNDJLQDSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine
CID 145127435
ethane;4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine
CID 142021682
4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine
CID 142021683

Frequently Asked Questions

What is the IUPAC name of ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine?
The IUPAC name of ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine (CID 145127434) is ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine.
What is the SMILES notation for ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine?
The canonical SMILES for ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine is C=C(/C=C(\C)F)SC(C)(F)C1CCNCC1.CC.
What is the InChIKey of ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine?
The InChIKey is GXRPLJHFXXGPPV-HRNDJLQDSA-N. The full InChI is InChI=1S/C12H19F2NS.C2H6/c1-9(13)8-10(2)16-12(3,14)11-4-6-15-7-5-11;1-2/h8,11,15H,2,4-7H2,1,3H3;1-2H3/b9-8+;.
What are the key properties of ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine?
ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine has a molecular weight of 277.42 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine is sourced from PubChem (CID 145127434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).