1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene

C9H15F3S — CID 91339078

IUPAC1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene
SMILESCCCSCC=C(CC)C(F)(F)F
InChIInChI=1S/C9H15F3S/c1-3-6-13-7-5-8(4-2)9(10,11)12/h5H,3-4,6-7H2,1-2H3
InChIKeyMAISNBSSBXGPOZ-UHFFFAOYSA-N
MW212.28 g/mol
LogP4.03
Rot. Bonds5

About 1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene

1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene (PubChem CID 91339078) has the molecular formula C9H15F3S and a molecular weight of 212.28 g/mol. Its IUPAC name is 1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene.

Molecular Properties

Compound Name1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene
PubChem CID91339078
Molecular FormulaC9H15F3S
Molecular Weight212.28 g/mol
Exact Mass212.08
IUPAC Name1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene
SMILESCCCSCC=C(CC)C(F)(F)F
InChIInChI=1S/C9H15F3S/c1-3-6-13-7-5-8(4-2)9(10,11)12/h5H,3-4,6-7H2,1-2H3
InChIKeyMAISNBSSBXGPOZ-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene?
The IUPAC name of 1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene (CID 91339078) is 1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene.
What is the SMILES notation for 1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene?
The canonical SMILES for 1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene is CCCSCC=C(CC)C(F)(F)F.
What is the InChIKey of 1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene?
The InChIKey is MAISNBSSBXGPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3S/c1-3-6-13-7-5-8(4-2)9(10,11)12/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene?
1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene has a molecular weight of 212.28 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanyl-3-(trifluoromethyl)pent-2-ene is sourced from PubChem (CID 91339078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).