2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide

C16H17NO3S — CID 54496984

IUPAC2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide
SMILESCC1=C(SCC(=O)NC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO3S/c1-9(2)17-13(18)8-21-16-10(3)14(19)11-6-4-5-7-12(11)15(16)20/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyXZUNYRKUYMQQAI-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.60
Rot. Bonds4

About 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide

2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide (PubChem CID 54496984) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide
PubChem CID54496984
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide
SMILESCC1=C(SCC(=O)NC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO3S/c1-9(2)17-13(18)8-21-16-10(3)14(19)11-6-4-5-7-12(11)15(16)20/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyXZUNYRKUYMQQAI-UHFFFAOYSA-N
XLogP2.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide (CID 54496984) is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide is CC1=C(SCC(=O)NC(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide?
The InChIKey is XZUNYRKUYMQQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-9(2)17-13(18)8-21-16-10(3)14(19)11-6-4-5-7-12(11)15(16)20/h4-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide?
2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide has a molecular weight of 303.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 54496984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).