2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid

C14H19NO3S — CID 114241503

IUPAC2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(NC2CCOCC2C)c1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9-8-18-7-6-10(9)15-11-4-3-5-12(19-2)13(11)14(16)17/h3-5,9-10,15H,6-8H2,1-2H3,(H,16,17)
InChIKeyDMPZPURBLMZCOY-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.94
Rot. Bonds4

About 2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid

2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid (PubChem CID 114241503) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid
PubChem CID114241503
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(NC2CCOCC2C)c1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9-8-18-7-6-10(9)15-11-4-3-5-12(19-2)13(11)14(16)17/h3-5,9-10,15H,6-8H2,1-2H3,(H,16,17)
InChIKeyDMPZPURBLMZCOY-UHFFFAOYSA-N
XLogP2.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Anthranilic acid, N-(m-((difluoromethyl)thio)phenyl)-
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CID 53962444
2-(3-Ethylsulfanylanilino)benzoic acid
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2-[2-[4-[3-(Trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethylamino]benzoic acid
CID 53823146
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CID 67701906
4-Methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid
CID 90095013
5-(Methylthio)-2-(3,3,3-trifluoropropylamino)benzoic acid
CID 118599282
2-Acetamido-6-(phenylthio)benzoic acid
CID 3019896
2-Fluoro-6-(oxan-4-ylmethylamino)benzoic acid
CID 22236509
4-Fluoro-2-[(2-methylsulfanylbenzoyl)amino]benzoic acid
CID 43092702
5-Fluoro-2-[(2-methylsulfanylbenzoyl)amino]benzoic acid
CID 43359609

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid?
The IUPAC name of 2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid (CID 114241503) is 2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid is CSc1cccc(NC2CCOCC2C)c1C(=O)O.
What is the InChIKey of 2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid?
The InChIKey is DMPZPURBLMZCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9-8-18-7-6-10(9)15-11-4-3-5-12(19-2)13(11)14(16)17/h3-5,9-10,15H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid?
2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 114241503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).