2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid

C17H27NO3S — CID 3026229

IUPAC2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid
SMILESCCCCCCCCOc1ccc(N)cc1CSCC(=O)O
InChIInChI=1S/C17H27NO3S/c1-2-3-4-5-6-7-10-21-16-9-8-15(18)11-14(16)12-22-13-17(19)20/h8-9,11H,2-7,10,12-13,18H2,1H3,(H,19,20)
InChIKeyIYMGOMZLVQZZKV-UHFFFAOYSA-N
MW325.47 g/mol
LogP4.33
Rot. Bonds12

About 2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid

2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid (PubChem CID 3026229) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid
PubChem CID3026229
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid
SMILESCCCCCCCCOc1ccc(N)cc1CSCC(=O)O
InChIInChI=1S/C17H27NO3S/c1-2-3-4-5-6-7-10-21-16-9-8-15(18)11-14(16)12-22-13-17(19)20/h8-9,11H,2-7,10,12-13,18H2,1H3,(H,19,20)
InChIKeyIYMGOMZLVQZZKV-UHFFFAOYSA-N
XLogP4.33
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylsulfanylmethyl)-4-octoxyaniline
CID 24847054
2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid
CID 21127243
4-amino-2-nonoxybenzoic acid
CID 106954713
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
2-[(2-ethoxy-5-hydroxyphenyl)methylsulfanyl]acetic acid
CID 68831855
methyl 5-amino-2-heptoxybenzoate
CID 61306699
4-dodecoxy-3-fluoroaniline
CID 63404209
3-iodo-4-octoxyaniline
CID 66093383
3-chloro-4-nonoxyaniline
CID 43129005
2-(4-amino-2-butylphenoxy)ethanol
CID 142157339
2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
3,4-di(tridecoxy)benzoic acid
CID 66940296

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid (CID 3026229) is 2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid is CCCCCCCCOc1ccc(N)cc1CSCC(=O)O.
What is the InChIKey of 2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid?
The InChIKey is IYMGOMZLVQZZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-2-3-4-5-6-7-10-21-16-9-8-15(18)11-14(16)12-22-13-17(19)20/h8-9,11H,2-7,10,12-13,18H2,1H3,(H,19,20).
What are the key properties of 2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid?
2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid has a molecular weight of 325.47 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 3026229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).