7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid

C7H9F2NO3S — CID 119053753

IUPAC7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid
SMILESO=C1CC(C(F)F)SCC(C(=O)O)N1
InChIInChI=1S/C7H9F2NO3S/c8-6(9)4-1-5(11)10-3(2-14-4)7(12)13/h3-4,6H,1-2H2,(H,10,11)(H,12,13)
InChIKeyLMUFFDLKFQNZPF-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.33
Rot. Bonds2

About 7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid

7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid (PubChem CID 119053753) has the molecular formula C7H9F2NO3S and a molecular weight of 225.22 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid.

Molecular Properties

Compound Name7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid
PubChem CID119053753
Molecular FormulaC7H9F2NO3S
Molecular Weight225.22 g/mol
Exact Mass225.03
IUPAC Name7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid
SMILESO=C1CC(C(F)F)SCC(C(=O)O)N1
InChIInChI=1S/C7H9F2NO3S/c8-6(9)4-1-5(11)10-3(2-14-4)7(12)13/h3-4,6H,1-2H2,(H,10,11)(H,12,13)
InChIKeyLMUFFDLKFQNZPF-UHFFFAOYSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 124676911
5-oxothiomorpholine-3-carboxylic acid
CID 3556697
4-oxoazetidine-2-carboxylic acid;hydrochloride
CID 162462480
methane;(2S)-4-oxoazetidine-2-carboxylic acid
CID 143306499
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
CID 177496276
(2S)-5-oxo(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
CID 76973407
4,6-dioxopiperidine-2-carboxylic acid
CID 76516314
2-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 22843758
(3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid
CID 99645794
chromium;tris((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 170846266
iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 90659612
5-oxopyrrolidine-2-carboxylic acid;dihydrate
CID 175519070

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid?
The IUPAC name of 7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid (CID 119053753) is 7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid.
What is the SMILES notation for 7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid?
The canonical SMILES for 7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid is O=C1CC(C(F)F)SCC(C(=O)O)N1.
What is the InChIKey of 7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid?
The InChIKey is LMUFFDLKFQNZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO3S/c8-6(9)4-1-5(11)10-3(2-14-4)7(12)13/h3-4,6H,1-2H2,(H,10,11)(H,12,13).
What are the key properties of 7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid?
7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid has a molecular weight of 225.22 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid is sourced from PubChem (CID 119053753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).