5-fluorothiepane-4-carboxylic acid

C7H11FO2S — CID 84767634

IUPAC5-fluorothiepane-4-carboxylic acid
SMILESO=C(O)C1CCSCCC1F
InChIInChI=1S/C7H11FO2S/c8-6-2-4-11-3-1-5(6)7(9)10/h5-6H,1-4H2,(H,9,10)
InChIKeyICKCDSLQCLYVQU-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.55
Rot. Bonds1

About 5-fluorothiepane-4-carboxylic acid

5-fluorothiepane-4-carboxylic acid (PubChem CID 84767634) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 5-fluorothiepane-4-carboxylic acid.

Molecular Properties

Compound Name5-fluorothiepane-4-carboxylic acid
PubChem CID84767634
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name5-fluorothiepane-4-carboxylic acid
SMILESO=C(O)C1CCSCCC1F
InChIInChI=1S/C7H11FO2S/c8-6-2-4-11-3-1-5(6)7(9)10/h5-6H,1-4H2,(H,9,10)
InChIKeyICKCDSLQCLYVQU-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methylthiane-3-carboxylic acid
CID 165942276
2-(4-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87339766
2-(6-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340186
2-(4-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340519
2-(5-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87340541
2-(6-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341359
2-(4-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341406
2-(4-Fluorobutylsulfanyl)-4-methylpentanoic acid
CID 87341721
2-(7-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87342140
2-(5-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87342178
2-(3-Fluoropropylsulfanyl)-4-methylpentanoic acid
CID 87342297
2-(5-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87342525

Frequently Asked Questions

What is the IUPAC name of 5-fluorothiepane-4-carboxylic acid?
The IUPAC name of 5-fluorothiepane-4-carboxylic acid (CID 84767634) is 5-fluorothiepane-4-carboxylic acid.
What is the SMILES notation for 5-fluorothiepane-4-carboxylic acid?
The canonical SMILES for 5-fluorothiepane-4-carboxylic acid is O=C(O)C1CCSCCC1F.
What is the InChIKey of 5-fluorothiepane-4-carboxylic acid?
The InChIKey is ICKCDSLQCLYVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c8-6-2-4-11-3-1-5(6)7(9)10/h5-6H,1-4H2,(H,9,10).
What are the key properties of 5-fluorothiepane-4-carboxylic acid?
5-fluorothiepane-4-carboxylic acid has a molecular weight of 178.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorothiepane-4-carboxylic acid is sourced from PubChem (CID 84767634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).