2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid

C15H20O3S — CID 105346264

IUPAC2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CS(=O)C2CCCCC2)cc1
InChIInChI=1S/C15H20O3S/c16-15(17)10-12-6-8-13(9-7-12)11-19(18)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,16,17)
InChIKeyNTNBMOFETSASNK-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid

2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid (PubChem CID 105346264) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid
PubChem CID105346264
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CS(=O)C2CCCCC2)cc1
InChIInChI=1S/C15H20O3S/c16-15(17)10-12-6-8-13(9-7-12)11-19(18)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,16,17)
InChIKeyNTNBMOFETSASNK-UHFFFAOYSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid
CID 106700649
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
cyclohexanamine;2-phenylacetic acid
CID 70192288
2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid
CID 105345572
methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate
CID 106700631
5-(cyclohexylsulfinylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397853
[5-(cyclopentylsulfinylmethyl)-2-fluorophenyl]methanamine
CID 107881574
2-[4-[cyclohexanecarbonyl(methyl)amino]phenyl]acetic acid
CID 28759748
[3-(cyclopentylsulfinylmethyl)phenyl]methanamine
CID 81333401
2-cyclopentylsulfinyl-1-phenylethanone
CID 64639576
2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
CID 103257924
2-(3-cyclohexyl-4-hydroxyphenyl)acetic acid
CID 21199294

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid (CID 105346264) is 2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid is O=C(O)Cc1ccc(CS(=O)C2CCCCC2)cc1.
What is the InChIKey of 2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid?
The InChIKey is NTNBMOFETSASNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c16-15(17)10-12-6-8-13(9-7-12)11-19(18)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,16,17).
What are the key properties of 2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid?
2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid has a molecular weight of 280.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid is sourced from PubChem (CID 105346264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).