2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid

C13H15ClN2O3S — CID 74634748

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid
SMILESO=C(O)CC1CC(=O)NC(SCc2cccc(Cl)c2)N1
InChIInChI=1S/C13H15ClN2O3S/c14-9-3-1-2-8(4-9)7-20-13-15-10(6-12(18)19)5-11(17)16-13/h1-4,10,13,15H,5-7H2,(H,16,17)(H,18,19)
InChIKeyNDGGWTVELULSES-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.81
Rot. Bonds5

About 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid

2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid (PubChem CID 74634748) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid
PubChem CID74634748
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid
SMILESO=C(O)CC1CC(=O)NC(SCc2cccc(Cl)c2)N1
InChIInChI=1S/C13H15ClN2O3S/c14-9-3-1-2-8(4-9)7-20-13-15-10(6-12(18)19)5-11(17)16-13/h1-4,10,13,15H,5-7H2,(H,16,17)(H,18,19)
InChIKeyNDGGWTVELULSES-UHFFFAOYSA-N
XLogP1.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid (CID 74634748) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid is O=C(O)CC1CC(=O)NC(SCc2cccc(Cl)c2)N1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid?
The InChIKey is NDGGWTVELULSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c14-9-3-1-2-8(4-9)7-20-13-15-10(6-12(18)19)5-11(17)16-13/h1-4,10,13,15H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid?
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid has a molecular weight of 314.79 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid is sourced from PubChem (CID 74634748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).