(4-chloronaphthalen-1-yl)methyl ethanimidothioate

C13H12ClNS — CID 59002596

IUPAC(4-chloronaphthalen-1-yl)methyl ethanimidothioate
SMILES[H]/N=C(\C)SCc1ccc(Cl)c2ccccc12
InChIInChI=1S/C13H12ClNS/c1-9(15)16-8-10-6-7-13(14)12-5-3-2-4-11(10)12/h2-7,15H,8H2,1H3/b15-9+
InChIKeyGVPPCSVUHHCDEN-OQLLNIDSSA-N
MW249.77 g/mol
LogP4.72
Rot. Bonds2

About (4-chloronaphthalen-1-yl)methyl ethanimidothioate

(4-chloronaphthalen-1-yl)methyl ethanimidothioate (PubChem CID 59002596) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl)methyl ethanimidothioate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl)methyl ethanimidothioate
PubChem CID59002596
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name(4-chloronaphthalen-1-yl)methyl ethanimidothioate
SMILES[H]/N=C(\C)SCc1ccc(Cl)c2ccccc12
InChIInChI=1S/C13H12ClNS/c1-9(15)16-8-10-6-7-13(14)12-5-3-2-4-11(10)12/h2-7,15H,8H2,1H3/b15-9+
InChIKeyGVPPCSVUHHCDEN-OQLLNIDSSA-N
XLogP4.72
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl)methyl ethanimidothioate?
The IUPAC name of (4-chloronaphthalen-1-yl)methyl ethanimidothioate (CID 59002596) is (4-chloronaphthalen-1-yl)methyl ethanimidothioate.
What is the SMILES notation for (4-chloronaphthalen-1-yl)methyl ethanimidothioate?
The canonical SMILES for (4-chloronaphthalen-1-yl)methyl ethanimidothioate is [H]/N=C(\C)SCc1ccc(Cl)c2ccccc12.
What is the InChIKey of (4-chloronaphthalen-1-yl)methyl ethanimidothioate?
The InChIKey is GVPPCSVUHHCDEN-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H12ClNS/c1-9(15)16-8-10-6-7-13(14)12-5-3-2-4-11(10)12/h2-7,15H,8H2,1H3/b15-9+.
What are the key properties of (4-chloronaphthalen-1-yl)methyl ethanimidothioate?
(4-chloronaphthalen-1-yl)methyl ethanimidothioate has a molecular weight of 249.77 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl)methyl ethanimidothioate is sourced from PubChem (CID 59002596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).