5,5-difluorothiepane-4-carboxylic acid

C7H10F2O2S — CID 84773907

IUPAC5,5-difluorothiepane-4-carboxylic acid
SMILESO=C(O)C1CCSCCC1(F)F
InChIInChI=1S/C7H10F2O2S/c8-7(9)2-4-12-3-1-5(7)6(10)11/h5H,1-4H2,(H,10,11)
InChIKeyNWYYPGSSHDVRMB-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.85
Rot. Bonds1

About 5,5-difluorothiepane-4-carboxylic acid

5,5-difluorothiepane-4-carboxylic acid (PubChem CID 84773907) has the molecular formula C7H10F2O2S and a molecular weight of 196.22 g/mol. Its IUPAC name is 5,5-difluorothiepane-4-carboxylic acid.

Molecular Properties

Compound Name5,5-difluorothiepane-4-carboxylic acid
PubChem CID84773907
Molecular FormulaC7H10F2O2S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name5,5-difluorothiepane-4-carboxylic acid
SMILESO=C(O)C1CCSCCC1(F)F
InChIInChI=1S/C7H10F2O2S/c8-7(9)2-4-12-3-1-5(7)6(10)11/h5H,1-4H2,(H,10,11)
InChIKeyNWYYPGSSHDVRMB-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794
2-(3,3-Difluoropropylsulfanyl)-4-methylpentanoic acid
CID 87339811
2-(4,4-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339888
4-Methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid
CID 87340056
4-Methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid
CID 87340196
2-(5,5-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87340222
4-Methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid
CID 87340265
2-(6,6-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340380
4-Methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid
CID 87340565
2-(7,7-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340717
2-(4,4-Difluoropentylsulfanyl)-4-methylpentanoic acid
CID 87340912
2-(6,6-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341205

Frequently Asked Questions

What is the IUPAC name of 5,5-difluorothiepane-4-carboxylic acid?
The IUPAC name of 5,5-difluorothiepane-4-carboxylic acid (CID 84773907) is 5,5-difluorothiepane-4-carboxylic acid.
What is the SMILES notation for 5,5-difluorothiepane-4-carboxylic acid?
The canonical SMILES for 5,5-difluorothiepane-4-carboxylic acid is O=C(O)C1CCSCCC1(F)F.
What is the InChIKey of 5,5-difluorothiepane-4-carboxylic acid?
The InChIKey is NWYYPGSSHDVRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2S/c8-7(9)2-4-12-3-1-5(7)6(10)11/h5H,1-4H2,(H,10,11).
What are the key properties of 5,5-difluorothiepane-4-carboxylic acid?
5,5-difluorothiepane-4-carboxylic acid has a molecular weight of 196.22 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluorothiepane-4-carboxylic acid is sourced from PubChem (CID 84773907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).