S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate

C18H19NO3S — CID 177370886

IUPACS-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate
SMILESCC1=C(CSC(=O)N2CCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19NO3S/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyOACYUUCFLGIXJS-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.72
Rot. Bonds2

About S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate

S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate (PubChem CID 177370886) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate.

Molecular Properties

Compound NameS-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate
PubChem CID177370886
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameS-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate
SMILESCC1=C(CSC(=O)N2CCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19NO3S/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyOACYUUCFLGIXJS-UHFFFAOYSA-N
XLogP3.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate?
The IUPAC name of S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate (CID 177370886) is S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate.
What is the SMILES notation for S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate?
The canonical SMILES for S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate is CC1=C(CSC(=O)N2CCCCC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate?
The InChIKey is OACYUUCFLGIXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3.
What are the key properties of S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate?
S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate has a molecular weight of 329.42 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl] piperidine-1-carbothioate is sourced from PubChem (CID 177370886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).