2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol

C13H23FO2S — CID 129313628

IUPAC2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol
SMILESC/C=C(\C=C/CSCCO)[C@@H](OC)C(C)CF
InChIInChI=1S/C13H23FO2S/c1-4-12(6-5-8-17-9-7-15)13(16-3)11(2)10-14/h4-6,11,13,15H,7-10H2,1-3H3/b6-5-,12-4+/t11?,13-/m0/s1
InChIKeyHDVRRSWGXLVPHK-LXTNLIJFSA-N
MW262.39 g/mol
LogP2.84
Rot. Bonds9

About 2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol

2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol (PubChem CID 129313628) has the molecular formula C13H23FO2S and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol
PubChem CID129313628
Molecular FormulaC13H23FO2S
Molecular Weight262.39 g/mol
Exact Mass262.14
IUPAC Name2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol
SMILESC/C=C(\C=C/CSCCO)[C@@H](OC)C(C)CF
InChIInChI=1S/C13H23FO2S/c1-4-12(6-5-8-17-9-7-15)13(16-3)11(2)10-14/h4-6,11,13,15H,7-10H2,1-3H3/b6-5-,12-4+/t11?,13-/m0/s1
InChIKeyHDVRRSWGXLVPHK-LXTNLIJFSA-N
XLogP2.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol?
The IUPAC name of 2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol (CID 129313628) is 2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol.
What is the SMILES notation for 2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol?
The canonical SMILES for 2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol is C/C=C(\C=C/CSCCO)[C@@H](OC)C(C)CF.
What is the InChIKey of 2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol?
The InChIKey is HDVRRSWGXLVPHK-LXTNLIJFSA-N. The full InChI is InChI=1S/C13H23FO2S/c1-4-12(6-5-8-17-9-7-15)13(16-3)11(2)10-14/h4-6,11,13,15H,7-10H2,1-3H3/b6-5-,12-4+/t11?,13-/m0/s1.
What are the key properties of 2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol?
2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol has a molecular weight of 262.39 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,4E,5S)-4-ethylidene-7-fluoro-5-methoxy-6-methylhept-2-enyl]sulfanylethanol is sourced from PubChem (CID 129313628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).