2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one

C16H16F2O3S — CID 67878600

IUPAC2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCC(=O)C1=C(O)CC(CCSc2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C16H16F2O3S/c1-9(19)16-14(20)6-10(7-15(16)21)4-5-22-11-2-3-12(17)13(18)8-11/h2-3,8,10,20H,4-7H2,1H3
InChIKeyZPQPIRHRQDNYHH-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.83
Rot. Bonds5

About 2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one

2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 67878600) has the molecular formula C16H16F2O3S and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID67878600
Molecular FormulaC16H16F2O3S
Molecular Weight326.36 g/mol
Exact Mass326.08
IUPAC Name2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCC(=O)C1=C(O)CC(CCSc2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C16H16F2O3S/c1-9(19)16-14(20)6-10(7-15(16)21)4-5-22-11-2-3-12(17)13(18)8-11/h2-3,8,10,20H,4-7H2,1H3
InChIKeyZPQPIRHRQDNYHH-UHFFFAOYSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one (CID 67878600) is 2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one is CC(=O)C1=C(O)CC(CCSc2ccc(F)c(F)c2)CC1=O.
What is the InChIKey of 2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is ZPQPIRHRQDNYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O3S/c1-9(19)16-14(20)6-10(7-15(16)21)4-5-22-11-2-3-12(17)13(18)8-11/h2-3,8,10,20H,4-7H2,1H3.
What are the key properties of 2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 326.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 67878600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).