2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid

C15H19NO3S — CID 142107152

IUPAC2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid
SMILESC=N/C(=C\SC)C(C)Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C15H19NO3S/c1-11(14(16-2)10-20-3)8-12-4-6-13(7-5-12)19-9-15(17)18/h4-7,10-11H,2,8-9H2,1,3H3,(H,17,18)/b14-10-
InChIKeySQOYVNHUSDAVQQ-UVTDQMKNSA-N
MW293.39 g/mol
LogP3.23
Rot. Bonds8

About 2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid

2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid (PubChem CID 142107152) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid
PubChem CID142107152
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid
SMILESC=N/C(=C\SC)C(C)Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C15H19NO3S/c1-11(14(16-2)10-20-3)8-12-4-6-13(7-5-12)19-9-15(17)18/h4-7,10-11H,2,8-9H2,1,3H3,(H,17,18)/b14-10-
InChIKeySQOYVNHUSDAVQQ-UVTDQMKNSA-N
XLogP3.23
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
CID 10236117
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid
CID 170185772
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
2-[4-(2-amino-3-hydroxypropyl)phenoxy]acetic acid
CID 170892009
2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
CID 90967444
2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid
CID 170184313
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 58572945
2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 19764531
2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid
CID 139846142

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid (CID 142107152) is 2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid is C=N/C(=C\SC)C(C)Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid?
The InChIKey is SQOYVNHUSDAVQQ-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11(14(16-2)10-20-3)8-12-4-6-13(7-5-12)19-9-15(17)18/h4-7,10-11H,2,8-9H2,1,3H3,(H,17,18)/b14-10-.
What are the key properties of 2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid?
2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid has a molecular weight of 293.39 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid is sourced from PubChem (CID 142107152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).