N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide

C16H17NO3S — CID 23275755

IUPACN-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide
SMILESCCCCSC1=C(NC(C)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO3S/c1-3-4-9-21-16-13(17-10(2)18)14(19)11-7-5-6-8-12(11)15(16)20/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyXVHUUQXMGGXSLK-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.95
Rot. Bonds5

About N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide

N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide (PubChem CID 23275755) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide
PubChem CID23275755
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC NameN-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide
SMILESCCCCSC1=C(NC(C)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO3S/c1-3-4-9-21-16-13(17-10(2)18)14(19)11-7-5-6-8-12(11)15(16)20/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyXVHUUQXMGGXSLK-UHFFFAOYSA-N
XLogP2.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide?
The IUPAC name of N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide (CID 23275755) is N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide.
What is the SMILES notation for N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide?
The canonical SMILES for N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide is CCCCSC1=C(NC(C)=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide?
The InChIKey is XVHUUQXMGGXSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-4-9-21-16-13(17-10(2)18)14(19)11-7-5-6-8-12(11)15(16)20/h5-8H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide?
N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide has a molecular weight of 303.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butylsulfanyl-1,4-dioxonaphthalen-2-yl)acetamide is sourced from PubChem (CID 23275755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).