(3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene

C9H15FS — CID 155180434

IUPAC(3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene
SMILESC=C(/C=C\CC)SCC(C)F
InChIInChI=1S/C9H15FS/c1-4-5-6-9(3)11-7-8(2)10/h5-6,8H,3-4,7H2,1-2H3/b6-5-
InChIKeyRVRUKOFVSIOFQW-WAYWQWQTSA-N
MW174.28 g/mol
LogP3.56
Rot. Bonds5

About (3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene

(3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene (PubChem CID 155180434) has the molecular formula C9H15FS and a molecular weight of 174.28 g/mol. Its IUPAC name is (3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene.

Molecular Properties

Compound Name(3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene
PubChem CID155180434
Molecular FormulaC9H15FS
Molecular Weight174.28 g/mol
Exact Mass174.09
IUPAC Name(3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene
SMILESC=C(/C=C\CC)SCC(C)F
InChIInChI=1S/C9H15FS/c1-4-5-6-9(3)11-7-8(2)10/h5-6,8H,3-4,7H2,1-2H3/b6-5-
InChIKeyRVRUKOFVSIOFQW-WAYWQWQTSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene?
The IUPAC name of (3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene (CID 155180434) is (3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene.
What is the SMILES notation for (3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene?
The canonical SMILES for (3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene is C=C(/C=C\CC)SCC(C)F.
What is the InChIKey of (3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene?
The InChIKey is RVRUKOFVSIOFQW-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H15FS/c1-4-5-6-9(3)11-7-8(2)10/h5-6,8H,3-4,7H2,1-2H3/b6-5-.
What are the key properties of (3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene?
(3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene has a molecular weight of 174.28 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene is sourced from PubChem (CID 155180434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).