(5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate

C13H13NO2S2 — CID 54585624

IUPAC(5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate
SMILESCc1ccc(NC(=S)SCC2=CCOC2=O)cc1
InChIInChI=1S/C13H13NO2S2/c1-9-2-4-11(5-3-9)14-13(17)18-8-10-6-7-16-12(10)15/h2-6H,7-8H2,1H3,(H,14,17)
InChIKeyUKLPJLGSZHNAHH-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.91
Rot. Bonds3

About (5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate

(5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate (PubChem CID 54585624) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate.

Molecular Properties

Compound Name(5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate
PubChem CID54585624
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name(5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate
SMILESCc1ccc(NC(=S)SCC2=CCOC2=O)cc1
InChIInChI=1S/C13H13NO2S2/c1-9-2-4-11(5-3-9)14-13(17)18-8-10-6-7-16-12(10)15/h2-6H,7-8H2,1H3,(H,14,17)
InChIKeyUKLPJLGSZHNAHH-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate?
The IUPAC name of (5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate (CID 54585624) is (5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate.
What is the SMILES notation for (5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate?
The canonical SMILES for (5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate is Cc1ccc(NC(=S)SCC2=CCOC2=O)cc1.
What is the InChIKey of (5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate?
The InChIKey is UKLPJLGSZHNAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-9-2-4-11(5-3-9)14-13(17)18-8-10-6-7-16-12(10)15/h2-6H,7-8H2,1H3,(H,14,17).
What are the key properties of (5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate?
(5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate has a molecular weight of 279.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate is sourced from PubChem (CID 54585624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).