2-(3-fluorothian-3-yl)acetic acid

C7H11FO2S — CID 83816755

IUPAC2-(3-fluorothian-3-yl)acetic acid
SMILESO=C(O)CC1(F)CCCSC1
InChIInChI=1S/C7H11FO2S/c8-7(4-6(9)10)2-1-3-11-5-7/h1-5H2,(H,9,10)
InChIKeyUBXZRDZLASQWTQ-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.70
Rot. Bonds2

About 2-(3-fluorothian-3-yl)acetic acid

2-(3-fluorothian-3-yl)acetic acid (PubChem CID 83816755) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(3-fluorothian-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-fluorothian-3-yl)acetic acid
PubChem CID83816755
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name2-(3-fluorothian-3-yl)acetic acid
SMILESO=C(O)CC1(F)CCCSC1
InChIInChI=1S/C7H11FO2S/c8-7(4-6(9)10)2-1-3-11-5-7/h1-5H2,(H,9,10)
InChIKeyUBXZRDZLASQWTQ-UHFFFAOYSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Thiane-3-carboxylic acid
CID 19010951
2-(Thian-4-yl)acetic acid
CID 17926402
Tetrahydro-2H-thiopyran-2-carboxylic acid
CID 19010944
2-(Thian-3-yl)acetic acid
CID 82415531
2-Methylthiane-3-carboxylic acid
CID 165942276
2,2-Difluoro-2-(3-hydroxythian-3-yl)acetic acid
CID 62873502
2-Fluoro-2-(3-hydroxythian-3-yl)acetic acid
CID 79366891
2-Fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
CID 79951183
2-(1,1-Dioxothian-3-yl)-2-fluoroacetic acid
CID 81357754
2-Fluoro-2-(thian-4-yl)acetic acid
CID 81358493
2-(2-Fluoroethyl)thiolane-2-carboxylic acid
CID 83173674
2-(4-Fluorothian-4-yl)acetic acid
CID 83816754

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorothian-3-yl)acetic acid?
The IUPAC name of 2-(3-fluorothian-3-yl)acetic acid (CID 83816755) is 2-(3-fluorothian-3-yl)acetic acid.
What is the SMILES notation for 2-(3-fluorothian-3-yl)acetic acid?
The canonical SMILES for 2-(3-fluorothian-3-yl)acetic acid is O=C(O)CC1(F)CCCSC1.
What is the InChIKey of 2-(3-fluorothian-3-yl)acetic acid?
The InChIKey is UBXZRDZLASQWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c8-7(4-6(9)10)2-1-3-11-5-7/h1-5H2,(H,9,10).
What are the key properties of 2-(3-fluorothian-3-yl)acetic acid?
2-(3-fluorothian-3-yl)acetic acid has a molecular weight of 178.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorothian-3-yl)acetic acid is sourced from PubChem (CID 83816755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).