2-[(3-methylphenyl)methylsulfinyl]hexanoic acid

C14H20O3S — CID 113373680

IUPAC2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
SMILESCCCCC(C(=O)O)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H20O3S/c1-3-4-8-13(14(15)16)18(17)10-12-7-5-6-11(2)9-12/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,15,16)
InChIKeyUPEVMASFNVSOQI-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.89
Rot. Bonds7

About 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid

2-[(3-methylphenyl)methylsulfinyl]hexanoic acid (PubChem CID 113373680) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
PubChem CID113373680
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
SMILESCCCCC(C(=O)O)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H20O3S/c1-3-4-8-13(14(15)16)18(17)10-12-7-5-6-11(2)9-12/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,15,16)
InChIKeyUPEVMASFNVSOQI-UHFFFAOYSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
ethyl 2-benzylsulfinylpentanoate
CID 83049453
3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
CID 81333511
3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658206
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
2-hexylsulfinyl-3-phenylpropanoic acid
CID 60982355

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid (CID 113373680) is 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid is CCCCC(C(=O)O)S(=O)Cc1cccc(C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid?
The InChIKey is UPEVMASFNVSOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-4-8-13(14(15)16)18(17)10-12-7-5-6-11(2)9-12/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid?
2-[(3-methylphenyl)methylsulfinyl]hexanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfinyl]hexanoic acid is sourced from PubChem (CID 113373680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).