2-(5,5-difluorothiepan-4-yl)acetic acid

C8H12F2O2S — CID 84781199

IUPAC2-(5,5-difluorothiepan-4-yl)acetic acid
SMILESO=C(O)CC1CCSCCC1(F)F
InChIInChI=1S/C8H12F2O2S/c9-8(10)2-4-13-3-1-6(8)5-7(11)12/h6H,1-5H2,(H,11,12)
InChIKeyKHUIGQSSSTZNQI-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.24
Rot. Bonds2

About 2-(5,5-difluorothiepan-4-yl)acetic acid

2-(5,5-difluorothiepan-4-yl)acetic acid (PubChem CID 84781199) has the molecular formula C8H12F2O2S and a molecular weight of 210.24 g/mol. Its IUPAC name is 2-(5,5-difluorothiepan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5,5-difluorothiepan-4-yl)acetic acid
PubChem CID84781199
Molecular FormulaC8H12F2O2S
Molecular Weight210.24 g/mol
Exact Mass210.05
IUPAC Name2-(5,5-difluorothiepan-4-yl)acetic acid
SMILESO=C(O)CC1CCSCCC1(F)F
InChIInChI=1S/C8H12F2O2S/c9-8(10)2-4-13-3-1-6(8)5-7(11)12/h6H,1-5H2,(H,11,12)
InChIKeyKHUIGQSSSTZNQI-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluorothiepan-4-yl)acetic acid?
The IUPAC name of 2-(5,5-difluorothiepan-4-yl)acetic acid (CID 84781199) is 2-(5,5-difluorothiepan-4-yl)acetic acid.
What is the SMILES notation for 2-(5,5-difluorothiepan-4-yl)acetic acid?
The canonical SMILES for 2-(5,5-difluorothiepan-4-yl)acetic acid is O=C(O)CC1CCSCCC1(F)F.
What is the InChIKey of 2-(5,5-difluorothiepan-4-yl)acetic acid?
The InChIKey is KHUIGQSSSTZNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2S/c9-8(10)2-4-13-3-1-6(8)5-7(11)12/h6H,1-5H2,(H,11,12).
What are the key properties of 2-(5,5-difluorothiepan-4-yl)acetic acid?
2-(5,5-difluorothiepan-4-yl)acetic acid has a molecular weight of 210.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluorothiepan-4-yl)acetic acid is sourced from PubChem (CID 84781199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).