4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid

C15H21NO3S — CID 146639724

IUPAC4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(SN(C)CC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C15H21NO3S/c1-12-3-5-13(6-4-12)20-16(2)11-15(14(17)18)7-9-19-10-8-15/h3-6H,7-11H2,1-2H3,(H,17,18)
InChIKeyWYGZUBNGNJOGFR-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.82
Rot. Bonds5

About 4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid

4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid (PubChem CID 146639724) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid
PubChem CID146639724
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(SN(C)CC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C15H21NO3S/c1-12-3-5-13(6-4-12)20-16(2)11-15(14(17)18)7-9-19-10-8-15/h3-6H,7-11H2,1-2H3,(H,17,18)
InChIKeyWYGZUBNGNJOGFR-UHFFFAOYSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclopropyl(methyl)amino]methyl]oxane-4-carboxylic acid
CID 62390479
3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid
CID 62272520
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 114951485
3-[(N,3,5-trimethylanilino)methyl]oxolane-3-carboxylic acid
CID 62270868
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid
CID 62392237
4-(N,4-dimethylanilino)oxane-4-carboxylic acid
CID 114992619
4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid
CID 62392576
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62390142
4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62391190
1-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115243117
4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62984013
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890387

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid (CID 146639724) is 4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid is Cc1ccc(SN(C)CC2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is WYGZUBNGNJOGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12-3-5-13(6-4-12)20-16(2)11-15(14(17)18)7-9-19-10-8-15/h3-6H,7-11H2,1-2H3,(H,17,18).
What are the key properties of 4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid?
4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 295.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 146639724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).