2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid

C9H13F3O2S — CID 44558376

IUPAC2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(SC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h6-7H,1-5H2,(H,13,14)
InChIKeyPXXPRSFJGDWMBX-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.27
Rot. Bonds3

About 2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid

2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid (PubChem CID 44558376) has the molecular formula C9H13F3O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid
PubChem CID44558376
Molecular FormulaC9H13F3O2S
Molecular Weight242.26 g/mol
Exact Mass242.06
IUPAC Name2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(SC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h6-7H,1-5H2,(H,13,14)
InChIKeyPXXPRSFJGDWMBX-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Ethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009764
2,2,3,3-Tetrafluoro-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-5-carboxylic acid
CID 297438
1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
2-Methylsulfanyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 140432506
4,4-Difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
CID 143106081
2,5-Difluoro-4-sulfanylcyclohexane-1-carboxylic acid
CID 146493353
4-(Difluoromethylsulfonyl)cyclohexane-1-carboxylic acid
CID 164933637
4-(2-Fluoroethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009796
4-(Fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84725474
(3aR,5R,7aR)-2,2,3,3-tetrafluoro-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-5-carboxylic acid
CID 92157379
(3aS,5R,7aR)-2,2,3,3-tetrafluoro-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-5-carboxylic acid
CID 92249137
(3aS,5R,7aS)-2,2,3,3-tetrafluoro-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-5-carboxylic acid
CID 92249138

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid (CID 44558376) is 2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid is O=C(O)CC1CCC(SC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid?
The InChIKey is PXXPRSFJGDWMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h6-7H,1-5H2,(H,13,14).
What are the key properties of 2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid?
2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid has a molecular weight of 242.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfanyl)cyclohexyl]acetic acid is sourced from PubChem (CID 44558376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).