1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione

C14H15F3O4S — CID 171875121

IUPAC1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C14H15F3O4S/c15-14(16,17)12(20)7-11(19)8-1-3-9(4-2-8)13(21)10(18)5-6-22/h1-4,10,13,18,21-22H,5-7H2
InChIKeyJFPGVNUWINCQBX-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.11
Rot. Bonds7

About 1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione

1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione (PubChem CID 171875121) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is 1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
PubChem CID171875121
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C14H15F3O4S/c15-14(16,17)12(20)7-11(19)8-1-3-9(4-2-8)13(21)10(18)5-6-22/h1-4,10,13,18,21-22H,5-7H2
InChIKeyJFPGVNUWINCQBX-UHFFFAOYSA-N
XLogP2.11
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
CID 171856951
[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
CID 171874489
4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol
CID 171874969
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide
CID 171875024
2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881746
N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide
CID 171875060
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 150386975

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione (CID 171875121) is 1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc(C(O)C(O)CCS)cc1.
What is the InChIKey of 1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is JFPGVNUWINCQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4S/c15-14(16,17)12(20)7-11(19)8-1-3-9(4-2-8)13(21)10(18)5-6-22/h1-4,10,13,18,21-22H,5-7H2.
What are the key properties of 1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 336.33 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 171875121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).