4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol

C13H13FOS — CID 143815900

IUPAC4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol
SMILESC=C/C=C(\C=C/C)Oc1cc(S)ccc1F
InChIInChI=1S/C13H13FOS/c1-3-5-10(6-4-2)15-13-9-11(16)7-8-12(13)14/h3-9,16H,1H2,2H3/b6-4-,10-5+
InChIKeyWEQNDEKSUQAAOJ-KNVSICBPSA-N
MW236.31 g/mol
LogP4.14
Rot. Bonds4

About 4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol

4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol (PubChem CID 143815900) has the molecular formula C13H13FOS and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol.

Molecular Properties

Compound Name4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol
PubChem CID143815900
Molecular FormulaC13H13FOS
Molecular Weight236.31 g/mol
Exact Mass236.07
IUPAC Name4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol
SMILESC=C/C=C(\C=C/C)Oc1cc(S)ccc1F
InChIInChI=1S/C13H13FOS/c1-3-5-10(6-4-2)15-13-9-11(16)7-8-12(13)14/h3-9,16H,1H2,2H3/b6-4-,10-5+
InChIKeyWEQNDEKSUQAAOJ-KNVSICBPSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol?
The IUPAC name of 4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol (CID 143815900) is 4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol.
What is the SMILES notation for 4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol?
The canonical SMILES for 4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol is C=C/C=C(\C=C/C)Oc1cc(S)ccc1F.
What is the InChIKey of 4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol?
The InChIKey is WEQNDEKSUQAAOJ-KNVSICBPSA-N. The full InChI is InChI=1S/C13H13FOS/c1-3-5-10(6-4-2)15-13-9-11(16)7-8-12(13)14/h3-9,16H,1H2,2H3/b6-4-,10-5+.
What are the key properties of 4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol?
4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol has a molecular weight of 236.31 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzenethiol is sourced from PubChem (CID 143815900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).