(3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol

C7H9F2PS — CID 166834645

IUPAC(3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol
SMILESC=C/C=C(\C(=C)S)C(F)(F)P
InChIInChI=1S/C7H9F2PS/c1-3-4-6(5(2)11)7(8,9)10/h3-4,11H,1-2,10H2/b6-4+
InChIKeyGORHJYIYKPAMRV-GQCTYLIASA-N
MW194.19 g/mol
LogP3.01
Rot. Bonds3

About (3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol

(3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol (PubChem CID 166834645) has the molecular formula C7H9F2PS and a molecular weight of 194.19 g/mol. Its IUPAC name is (3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol
PubChem CID166834645
Molecular FormulaC7H9F2PS
Molecular Weight194.19 g/mol
Exact Mass194.01
IUPAC Name(3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol
SMILESC=C/C=C(\C(=C)S)C(F)(F)P
InChIInChI=1S/C7H9F2PS/c1-3-4-6(5(2)11)7(8,9)10/h3-4,11H,1-2,10H2/b6-4+
InChIKeyGORHJYIYKPAMRV-GQCTYLIASA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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 (3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol?
The IUPAC name of (3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol (CID 166834645) is (3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol.
What is the SMILES notation for (3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol?
The canonical SMILES for (3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol is C=C/C=C(\C(=C)S)C(F)(F)P.
What is the InChIKey of (3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol?
The InChIKey is GORHJYIYKPAMRV-GQCTYLIASA-N. The full InChI is InChI=1S/C7H9F2PS/c1-3-4-6(5(2)11)7(8,9)10/h3-4,11H,1-2,10H2/b6-4+.
What are the key properties of (3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol?
(3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol has a molecular weight of 194.19 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol is sourced from PubChem (CID 166834645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).