2-(4-fluorothian-4-yl)acetic acid

C7H11FO2S — CID 83816754

IUPAC2-(4-fluorothian-4-yl)acetic acid
SMILESO=C(O)CC1(F)CCSCC1
InChIInChI=1S/C7H11FO2S/c8-7(5-6(9)10)1-3-11-4-2-7/h1-5H2,(H,9,10)
InChIKeySYYSULIXVVFIQV-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.70
Rot. Bonds2

About 2-(4-fluorothian-4-yl)acetic acid

2-(4-fluorothian-4-yl)acetic acid (PubChem CID 83816754) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(4-fluorothian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-fluorothian-4-yl)acetic acid
PubChem CID83816754
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name2-(4-fluorothian-4-yl)acetic acid
SMILESO=C(O)CC1(F)CCSCC1
InChIInChI=1S/C7H11FO2S/c8-7(5-6(9)10)1-3-11-4-2-7/h1-5H2,(H,9,10)
InChIKeySYYSULIXVVFIQV-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

Tetrahydrothiopyran-4-carboxylic acid
CID 21598642
Thiane-3-carboxylic acid
CID 19010951
2-(Thian-4-yl)acetic acid
CID 17926402
2-(Thian-3-yl)acetic acid
CID 82415531
2-Methylthiane-3-carboxylic acid
CID 165942276
2-(4-Sulfanylthian-4-yl)acetic acid
CID 53658790
2,2-Difluoro-2-(4-hydroxythian-4-yl)acetic acid
CID 62397852
2-Fluoro-2-(4-hydroxythian-4-yl)acetic acid
CID 79367449
2-[1-(2-Fluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 80699405
2-[1-(3-Fluoropropylsulfanylmethyl)cyclopropyl]acetic acid
CID 81106397
2-(1,1-Dioxo-1lambda6-thian-4-yl)-2-fluoroacetic acid
CID 81357640
2-Fluoro-2-(thian-4-yl)acetic acid
CID 81358493

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorothian-4-yl)acetic acid?
The IUPAC name of 2-(4-fluorothian-4-yl)acetic acid (CID 83816754) is 2-(4-fluorothian-4-yl)acetic acid.
What is the SMILES notation for 2-(4-fluorothian-4-yl)acetic acid?
The canonical SMILES for 2-(4-fluorothian-4-yl)acetic acid is O=C(O)CC1(F)CCSCC1.
What is the InChIKey of 2-(4-fluorothian-4-yl)acetic acid?
The InChIKey is SYYSULIXVVFIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c8-7(5-6(9)10)1-3-11-4-2-7/h1-5H2,(H,9,10).
What are the key properties of 2-(4-fluorothian-4-yl)acetic acid?
2-(4-fluorothian-4-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-(4-fluorothian-4-yl)acetic acid is sourced from PubChem (CID 83816754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).