(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione

C15H21F3O3S — CID 135499822

IUPAC(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione
SMILESCCCCCCCCC1(C)SC(=O)/C(=C(\O)C(F)(F)F)C1=O
InChIInChI=1S/C15H21F3O3S/c1-3-4-5-6-7-8-9-14(2)11(19)10(13(21)22-14)12(20)15(16,17)18/h20H,3-9H2,1-2H3/b12-10-
InChIKeyUNIFMWIWWPKIDU-BENRWUELSA-N
MW338.39 g/mol
LogP4.71
Rot. Bonds7

About (3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione

(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione (PubChem CID 135499822) has the molecular formula C15H21F3O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione.

Molecular Properties

Compound Name(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione
PubChem CID135499822
Molecular FormulaC15H21F3O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione
SMILESCCCCCCCCC1(C)SC(=O)/C(=C(\O)C(F)(F)F)C1=O
InChIInChI=1S/C15H21F3O3S/c1-3-4-5-6-7-8-9-14(2)11(19)10(13(21)22-14)12(20)15(16,17)18/h20H,3-9H2,1-2H3/b12-10-
InChIKeyUNIFMWIWWPKIDU-BENRWUELSA-N
XLogP4.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304
pentane;2,2,2-trifluoroacetic acid
CID 161039566
5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one
CID 11198074
(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione
CID 158073082
(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
CID 11357372
5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
CID 11738801
2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid
CID 142782878
methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
CID 10040479
2-decyl-2,3,4-trimethyl-5-methylidenethiophene
CID 142075084

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione?
The IUPAC name of (3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione (CID 135499822) is (3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione.
What is the SMILES notation for (3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione?
The canonical SMILES for (3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione is CCCCCCCCC1(C)SC(=O)/C(=C(\O)C(F)(F)F)C1=O.
What is the InChIKey of (3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione?
The InChIKey is UNIFMWIWWPKIDU-BENRWUELSA-N. The full InChI is InChI=1S/C15H21F3O3S/c1-3-4-5-6-7-8-9-14(2)11(19)10(13(21)22-14)12(20)15(16,17)18/h20H,3-9H2,1-2H3/b12-10-.
What are the key properties of (3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione?
(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione has a molecular weight of 338.39 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione is sourced from PubChem (CID 135499822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).