(2E,4E)-4-fluorohepta-2,4-diene-3-thiol

C7H11FS — CID 170287863

IUPAC(2E,4E)-4-fluorohepta-2,4-diene-3-thiol
SMILESC/C=C(S)\C(F)=C/CC
InChIInChI=1S/C7H11FS/c1-3-5-6(8)7(9)4-2/h4-5,9H,3H2,1-2H3/b6-5+,7-4+
InChIKeyJAJZTSRTLRZWEX-HVUXDCMCSA-N
MW146.23 g/mol
LogP3.08
Rot. Bonds2

About (2E,4E)-4-fluorohepta-2,4-diene-3-thiol

(2E,4E)-4-fluorohepta-2,4-diene-3-thiol (PubChem CID 170287863) has the molecular formula C7H11FS and a molecular weight of 146.23 g/mol. Its IUPAC name is (2E,4E)-4-fluorohepta-2,4-diene-3-thiol.

Molecular Properties

Compound Name(2E,4E)-4-fluorohepta-2,4-diene-3-thiol
PubChem CID170287863
Molecular FormulaC7H11FS
Molecular Weight146.23 g/mol
Exact Mass146.06
IUPAC Name(2E,4E)-4-fluorohepta-2,4-diene-3-thiol
SMILESC/C=C(S)\C(F)=C/CC
InChIInChI=1S/C7H11FS/c1-3-5-6(8)7(9)4-2/h4-5,9H,3H2,1-2H3/b6-5+,7-4+
InChIKeyJAJZTSRTLRZWEX-HVUXDCMCSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 53.08
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)-4-fluorohepta-2,4-diene-3-thiol?
The IUPAC name of (2E,4E)-4-fluorohepta-2,4-diene-3-thiol (CID 170287863) is (2E,4E)-4-fluorohepta-2,4-diene-3-thiol.
What is the SMILES notation for (2E,4E)-4-fluorohepta-2,4-diene-3-thiol?
The canonical SMILES for (2E,4E)-4-fluorohepta-2,4-diene-3-thiol is C/C=C(S)\C(F)=C/CC.
What is the InChIKey of (2E,4E)-4-fluorohepta-2,4-diene-3-thiol?
The InChIKey is JAJZTSRTLRZWEX-HVUXDCMCSA-N. The full InChI is InChI=1S/C7H11FS/c1-3-5-6(8)7(9)4-2/h4-5,9H,3H2,1-2H3/b6-5+,7-4+.
What are the key properties of (2E,4E)-4-fluorohepta-2,4-diene-3-thiol?
(2E,4E)-4-fluorohepta-2,4-diene-3-thiol has a molecular weight of 146.23 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-fluorohepta-2,4-diene-3-thiol is sourced from PubChem (CID 170287863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).