6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one

C16H22N2O2S — CID 70436200

IUPAC6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one
SMILESCOc1cc(/C=C(\C)C2NNC(=O)CC2C)ccc1SC
InChIInChI=1S/C16H22N2O2S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-14(21-4)13(9-12)20-3/h5-7,9,11,16,18H,8H2,1-4H3,(H,17,19)/b10-7+
InChIKeyNCEOEIIAXFAQOA-JXMROGBWSA-N
MW306.43 g/mol
LogP2.85
Rot. Bonds4

About 6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one

6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one (PubChem CID 70436200) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one.

Molecular Properties

Compound Name6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one
PubChem CID70436200
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one
SMILESCOc1cc(/C=C(\C)C2NNC(=O)CC2C)ccc1SC
InChIInChI=1S/C16H22N2O2S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-14(21-4)13(9-12)20-3/h5-7,9,11,16,18H,8H2,1-4H3,(H,17,19)/b10-7+
InChIKeyNCEOEIIAXFAQOA-JXMROGBWSA-N
XLogP2.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one?
The IUPAC name of 6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one (CID 70436200) is 6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one.
What is the SMILES notation for 6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one?
The canonical SMILES for 6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one is COc1cc(/C=C(\C)C2NNC(=O)CC2C)ccc1SC.
What is the InChIKey of 6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one?
The InChIKey is NCEOEIIAXFAQOA-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-14(21-4)13(9-12)20-3/h5-7,9,11,16,18H,8H2,1-4H3,(H,17,19)/b10-7+.
What are the key properties of 6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one?
6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one has a molecular weight of 306.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-5-methyldiazinan-3-one is sourced from PubChem (CID 70436200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).