(2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol

C12H15FS — CID 167256222

IUPAC(2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol
SMILESC=C/C=C\C=C\C/C=C(F)\C(S)=C/C
InChIInChI=1S/C12H15FS/c1-3-5-6-7-8-9-10-11(13)12(14)4-2/h3-8,10,14H,1,9H2,2H3/b6-5-,8-7+,11-10+,12-4+
InChIKeyILOTWSNIIZGJGW-SFRNXLOXSA-N
MW210.32 g/mol
LogP4.36
Rot. Bonds5

About (2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol

(2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol (PubChem CID 167256222) has the molecular formula C12H15FS and a molecular weight of 210.32 g/mol. Its IUPAC name is (2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol.

Molecular Properties

Compound Name(2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol
PubChem CID167256222
Molecular FormulaC12H15FS
Molecular Weight210.32 g/mol
Exact Mass210.09
IUPAC Name(2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol
SMILESC=C/C=C\C=C\C/C=C(F)\C(S)=C/C
InChIInChI=1S/C12H15FS/c1-3-5-6-7-8-9-10-11(13)12(14)4-2/h3-8,10,14H,1,9H2,2H3/b6-5-,8-7+,11-10+,12-4+
InChIKeyILOTWSNIIZGJGW-SFRNXLOXSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol?
The IUPAC name of (2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol (CID 167256222) is (2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol.
What is the SMILES notation for (2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol?
The canonical SMILES for (2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol is C=C/C=C\C=C\C/C=C(F)\C(S)=C/C.
What is the InChIKey of (2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol?
The InChIKey is ILOTWSNIIZGJGW-SFRNXLOXSA-N. The full InChI is InChI=1S/C12H15FS/c1-3-5-6-7-8-9-10-11(13)12(14)4-2/h3-8,10,14H,1,9H2,2H3/b6-5-,8-7+,11-10+,12-4+.
What are the key properties of (2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol?
(2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol has a molecular weight of 210.32 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol is sourced from PubChem (CID 167256222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).