(2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate

C13H12ClNS2 — CID 88758317

IUPAC(2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1c(Cl)ccc2ccccc12
InChIInChI=1S/C13H12ClNS2/c1-15(2)13(16)17-12-10-6-4-3-5-9(10)7-8-11(12)14/h3-8H,1-2H3
InChIKeyZCEKXGLPAJRDQO-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.43
Rot. Bonds1

About (2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate

(2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate (PubChem CID 88758317) has the molecular formula C13H12ClNS2 and a molecular weight of 281.83 g/mol. Its IUPAC name is (2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate
PubChem CID88758317
Molecular FormulaC13H12ClNS2
Molecular Weight281.83 g/mol
Exact Mass281.01
IUPAC Name(2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1c(Cl)ccc2ccccc12
InChIInChI=1S/C13H12ClNS2/c1-15(2)13(16)17-12-10-6-4-3-5-9(10)7-8-11(12)14/h3-8H,1-2H3
InChIKeyZCEKXGLPAJRDQO-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate?
The IUPAC name of (2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate (CID 88758317) is (2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1c(Cl)ccc2ccccc12.
What is the InChIKey of (2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate?
The InChIKey is ZCEKXGLPAJRDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS2/c1-15(2)13(16)17-12-10-6-4-3-5-9(10)7-8-11(12)14/h3-8H,1-2H3.
What are the key properties of (2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate?
(2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate has a molecular weight of 281.83 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloronaphthalen-1-yl) N,N-dimethylcarbamodithioate is sourced from PubChem (CID 88758317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).