2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol

C13H24FNO2S — CID 129313086

IUPAC2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol
SMILESCC/C=C(\C=C/CSCCO)C(OC)C(N)CF
InChIInChI=1S/C13H24FNO2S/c1-3-5-11(6-4-8-18-9-7-16)13(17-2)12(15)10-14/h4-6,12-13,16H,3,7-10,15H2,1-2H3/b6-4-,11-5+
InChIKeyKCQVBYZSEQXSQA-NQTKGXIKSA-N
MW277.41 g/mol
LogP1.92
Rot. Bonds10

About 2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol

2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol (PubChem CID 129313086) has the molecular formula C13H24FNO2S and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol
PubChem CID129313086
Molecular FormulaC13H24FNO2S
Molecular Weight277.41 g/mol
Exact Mass277.15
IUPAC Name2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol
SMILESCC/C=C(\C=C/CSCCO)C(OC)C(N)CF
InChIInChI=1S/C13H24FNO2S/c1-3-5-11(6-4-8-18-9-7-16)13(17-2)12(15)10-14/h4-6,12-13,16H,3,7-10,15H2,1-2H3/b6-4-,11-5+
InChIKeyKCQVBYZSEQXSQA-NQTKGXIKSA-N
XLogP1.92
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol?
The IUPAC name of 2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol (CID 129313086) is 2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol.
What is the SMILES notation for 2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol?
The canonical SMILES for 2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol is CC/C=C(\C=C/CSCCO)C(OC)C(N)CF.
What is the InChIKey of 2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol?
The InChIKey is KCQVBYZSEQXSQA-NQTKGXIKSA-N. The full InChI is InChI=1S/C13H24FNO2S/c1-3-5-11(6-4-8-18-9-7-16)13(17-2)12(15)10-14/h4-6,12-13,16H,3,7-10,15H2,1-2H3/b6-4-,11-5+.
What are the key properties of 2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol?
2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol has a molecular weight of 277.41 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol is sourced from PubChem (CID 129313086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).