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2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid

C16H21NO5S — CID 119186761

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid
SMILESCSC1(CNC(=O)c2cccc(OCC(=O)O)c2)CCOCC1
InChIInChI=1S/C16H21NO5S/c1-23-16(5-7-21-8-6-16)11-17-15(20)12-3-2-4-13(9-12)22-10-14(18)19/h2-4,9H,5-8,10-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyBGFWOABUMLTGAP-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.79
Rot. Bonds7

About 2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid

2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid (PubChem CID 119186761) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid
PubChem CID119186761
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid
SMILESCSC1(CNC(=O)c2cccc(OCC(=O)O)c2)CCOCC1
InChIInChI=1S/C16H21NO5S/c1-23-16(5-7-21-8-6-16)11-17-15(20)12-3-2-4-13(9-12)22-10-14(18)19/h2-4,9H,5-8,10-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyBGFWOABUMLTGAP-UHFFFAOYSA-N
XLogP1.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid (CID 119186761) is 2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid is CSC1(CNC(=O)c2cccc(OCC(=O)O)c2)CCOCC1.
What is the InChIKey of 2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is BGFWOABUMLTGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-23-16(5-7-21-8-6-16)11-17-15(20)12-3-2-4-13(9-12)22-10-14(18)19/h2-4,9H,5-8,10-11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid?
2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid has a molecular weight of 339.41 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 119186761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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