1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone

C15H17F3O3S2 — CID 168888917

IUPAC1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone
SMILESC=C(/C(=C\C)C(F)(F)F)c1cc(S(=O)(=O)CCC)c(C(C)=O)s1
InChIInChI=1S/C15H17F3O3S2/c1-5-7-23(20,21)13-8-12(22-14(13)10(4)19)9(3)11(6-2)15(16,17)18/h6,8H,3,5,7H2,1-2,4H3/b11-6+
InChIKeyWSDOPIRCPNTRDK-IZZDOVSWSA-N
MW366.43 g/mol
LogP4.66
Rot. Bonds6

About 1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone

1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone (PubChem CID 168888917) has the molecular formula C15H17F3O3S2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone
PubChem CID168888917
Molecular FormulaC15H17F3O3S2
Molecular Weight366.43 g/mol
Exact Mass366.06
IUPAC Name1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone
SMILESC=C(/C(=C\C)C(F)(F)F)c1cc(S(=O)(=O)CCC)c(C(C)=O)s1
InChIInChI=1S/C15H17F3O3S2/c1-5-7-23(20,21)13-8-12(22-14(13)10(4)19)9(3)11(6-2)15(16,17)18/h6,8H,3,5,7H2,1-2,4H3/b11-6+
InChIKeyWSDOPIRCPNTRDK-IZZDOVSWSA-N
XLogP4.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone (CID 168888917) is 1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone is C=C(/C(=C\C)C(F)(F)F)c1cc(S(=O)(=O)CCC)c(C(C)=O)s1.
What is the InChIKey of 1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone?
The InChIKey is WSDOPIRCPNTRDK-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H17F3O3S2/c1-5-7-23(20,21)13-8-12(22-14(13)10(4)19)9(3)11(6-2)15(16,17)18/h6,8H,3,5,7H2,1-2,4H3/b11-6+.
What are the key properties of 1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone?
1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone has a molecular weight of 366.43 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 168888917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).