(3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one

C26H30F6O3S2 — CID 160765114

IUPAC(3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one
SMILESCC(C)(C)S(=O)C[C@@](CC(=O)c1ccc(C2CC2)s1)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C26H30F6O3S2/c1-23(2,3)37(34)16-24(26(30,31)32,15-20(33)22-12-11-21(36-22)17-5-6-17)18-7-9-19(10-8-18)35-14-4-13-25(27,28)29/h7-12,17H,4-6,13-16H2,1-3H3/t24-,37?/m0/s1
InChIKeyAZGZUNFXANZBMA-OISKDISKSA-N
MW568.65 g/mol
LogP7.97
Rot. Bonds11

About (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one

(3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one (PubChem CID 160765114) has the molecular formula C26H30F6O3S2 and a molecular weight of 568.65 g/mol. Its IUPAC name is (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one
PubChem CID160765114
Molecular FormulaC26H30F6O3S2
Molecular Weight568.65 g/mol
Exact Mass568.15
IUPAC Name(3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one
SMILESCC(C)(C)S(=O)C[C@@](CC(=O)c1ccc(C2CC2)s1)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C26H30F6O3S2/c1-23(2,3)37(34)16-24(26(30,31)32,15-20(33)22-12-11-21(36-22)17-5-6-17)18-7-9-19(10-8-18)35-14-4-13-25(27,28)29/h7-12,17H,4-6,13-16H2,1-3H3/t24-,37?/m0/s1
InChIKeyAZGZUNFXANZBMA-OISKDISKSA-N
XLogP7.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one with MolForge

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Related Compounds

3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one
CID 129050938
2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
CID 86685883
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
CID 86685885
(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 86685860
2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate
CID 142257655
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
CID 129017227
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one?
The IUPAC name of (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one (CID 160765114) is (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one.
What is the SMILES notation for (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one?
The canonical SMILES for (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one is CC(C)(C)S(=O)C[C@@](CC(=O)c1ccc(C2CC2)s1)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one?
The InChIKey is AZGZUNFXANZBMA-OISKDISKSA-N. The full InChI is InChI=1S/C26H30F6O3S2/c1-23(2,3)37(34)16-24(26(30,31)32,15-20(33)22-12-11-21(36-22)17-5-6-17)18-7-9-19(10-8-18)35-14-4-13-25(27,28)29/h7-12,17H,4-6,13-16H2,1-3H3/t24-,37?/m0/s1.
What are the key properties of (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one?
(3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one has a molecular weight of 568.65 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one is sourced from PubChem (CID 160765114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).