(1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol

C12H20FNOS — CID 144808720

IUPAC(1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol
SMILESC/C=C(OCCN1CCCCC1)\C(F)=C/S
InChIInChI=1S/C12H20FNOS/c1-2-12(11(13)10-16)15-9-8-14-6-4-3-5-7-14/h2,10,16H,3-9H2,1H3/b11-10+,12-2+
InChIKeyDVIFNCZGCHWCLS-IVLNBQDGSA-N
MW245.36 g/mol
LogP3.13
Rot. Bonds5

About (1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol

(1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol (PubChem CID 144808720) has the molecular formula C12H20FNOS and a molecular weight of 245.36 g/mol. Its IUPAC name is (1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol
PubChem CID144808720
Molecular FormulaC12H20FNOS
Molecular Weight245.36 g/mol
Exact Mass245.12
IUPAC Name(1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol
SMILESC/C=C(OCCN1CCCCC1)\C(F)=C/S
InChIInChI=1S/C12H20FNOS/c1-2-12(11(13)10-16)15-9-8-14-6-4-3-5-7-14/h2,10,16H,3-9H2,1H3/b11-10+,12-2+
InChIKeyDVIFNCZGCHWCLS-IVLNBQDGSA-N
XLogP3.13
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol?
The IUPAC name of (1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol (CID 144808720) is (1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol.
What is the SMILES notation for (1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol?
The canonical SMILES for (1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol is C/C=C(OCCN1CCCCC1)\C(F)=C/S.
What is the InChIKey of (1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol?
The InChIKey is DVIFNCZGCHWCLS-IVLNBQDGSA-N. The full InChI is InChI=1S/C12H20FNOS/c1-2-12(11(13)10-16)15-9-8-14-6-4-3-5-7-14/h2,10,16H,3-9H2,1H3/b11-10+,12-2+.
What are the key properties of (1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol?
(1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol has a molecular weight of 245.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-2-fluoro-3-(2-piperidin-1-ylethoxy)penta-1,3-diene-1-thiol is sourced from PubChem (CID 144808720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).