2-[3-(1-fluoroethyl)thian-3-yl]acetic acid

C9H15FO2S — CID 115024732

IUPAC2-[3-(1-fluoroethyl)thian-3-yl]acetic acid
SMILESCC(F)C1(CC(=O)O)CCCSC1
InChIInChI=1S/C9H15FO2S/c1-7(10)9(5-8(11)12)3-2-4-13-6-9/h7H,2-6H2,1H3,(H,11,12)
InChIKeyWPKUGCIVXRJIAP-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.33
Rot. Bonds3

About 2-[3-(1-fluoroethyl)thian-3-yl]acetic acid

2-[3-(1-fluoroethyl)thian-3-yl]acetic acid (PubChem CID 115024732) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-[3-(1-fluoroethyl)thian-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-fluoroethyl)thian-3-yl]acetic acid
PubChem CID115024732
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name2-[3-(1-fluoroethyl)thian-3-yl]acetic acid
SMILESCC(F)C1(CC(=O)O)CCCSC1
InChIInChI=1S/C9H15FO2S/c1-7(10)9(5-8(11)12)3-2-4-13-6-9/h7H,2-6H2,1H3,(H,11,12)
InChIKeyWPKUGCIVXRJIAP-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-butan-2-ylthiolan-3-yl)acetic acid
CID 83819549
2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid
CID 66089784
2-fluoro-2-(3-hydroxythian-3-yl)acetic acid
CID 79366891
2-(1-butan-2-ylcyclopentyl)acetic acid
CID 83817372
2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid
CID 79947141
2-(1-butan-2-ylcyclohexyl)acetic acid
CID 83819034
2-(3-cyclopropylthian-3-yl)acetic acid
CID 83819300
3-(difluoromethyl)thian-3-ol
CID 80604996
3-(propan-2-ylamino)thiane-3-carboxylic acid
CID 62871063
2-[3-(2-aminopropan-2-yl)thiolan-3-yl]acetic acid
CID 66089316
2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
CID 83908673
2-[1-(1-aminoethyl)-4-propan-2-ylcycloheptyl]acetic acid
CID 66096455

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-fluoroethyl)thian-3-yl]acetic acid?
The IUPAC name of 2-[3-(1-fluoroethyl)thian-3-yl]acetic acid (CID 115024732) is 2-[3-(1-fluoroethyl)thian-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-fluoroethyl)thian-3-yl]acetic acid?
The canonical SMILES for 2-[3-(1-fluoroethyl)thian-3-yl]acetic acid is CC(F)C1(CC(=O)O)CCCSC1.
What is the InChIKey of 2-[3-(1-fluoroethyl)thian-3-yl]acetic acid?
The InChIKey is WPKUGCIVXRJIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c1-7(10)9(5-8(11)12)3-2-4-13-6-9/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-[3-(1-fluoroethyl)thian-3-yl]acetic acid?
2-[3-(1-fluoroethyl)thian-3-yl]acetic acid has a molecular weight of 206.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-fluoroethyl)thian-3-yl]acetic acid is sourced from PubChem (CID 115024732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).