2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid

C16H25NO3S — CID 146268756

IUPAC2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(CSc1cc(OC)ccc1N)C(=O)O
InChIInChI=1S/C16H25NO3S/c1-4-6-9-16(5-2,15(18)19)11-21-14-10-12(20-3)7-8-13(14)17/h7-8,10H,4-6,9,11,17H2,1-3H3,(H,18,19)
InChIKeyPHAHKRPOVINHPT-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.04
Rot. Bonds9

About 2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid

2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid (PubChem CID 146268756) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid
PubChem CID146268756
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(CSc1cc(OC)ccc1N)C(=O)O
InChIInChI=1S/C16H25NO3S/c1-4-6-9-16(5-2,15(18)19)11-21-14-10-12(20-3)7-8-13(14)17/h7-8,10H,4-6,9,11,17H2,1-3H3,(H,18,19)
InChIKeyPHAHKRPOVINHPT-UHFFFAOYSA-N
XLogP4.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid
CID 174976640
4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79511170
hydrazinyl 3-(2-amino-5-methoxyphenyl)sulfanylpropanoate
CID 79511407
2-(2-amino-5-methoxyphenyl)sulfanyl-N-butan-2-ylacetamide
CID 79518792
4-(2-amino-5-methoxyphenyl)sulfanyl-N,N-diethylbutanamide
CID 79518808
2-(2-amino-5-methoxyphenyl)sulfanyl-N-methylacetamide
CID 79519027
6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
CID 79511079
5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 79511165
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731350

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid?
The IUPAC name of 2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid (CID 146268756) is 2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid?
The canonical SMILES for 2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid is CCCCC(CC)(CSc1cc(OC)ccc1N)C(=O)O.
What is the InChIKey of 2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid?
The InChIKey is PHAHKRPOVINHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-6-9-16(5-2,15(18)19)11-21-14-10-12(20-3)7-8-13(14)17/h7-8,10H,4-6,9,11,17H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid?
2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid has a molecular weight of 311.45 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid is sourced from PubChem (CID 146268756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).