(2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate

C10H18N2OS2 — CID 752899

IUPAC(2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCN1CCCCCC1=O
InChIInChI=1S/C10H18N2OS2/c1-11(2)10(14)15-8-12-7-5-3-4-6-9(12)13/h3-8H2,1-2H3
InChIKeyGDKKITBJYULDPG-UHFFFAOYSA-N
MW246.40 g/mol
LogP1.93
Rot. Bonds2

About (2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate

(2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate (PubChem CID 752899) has the molecular formula C10H18N2OS2 and a molecular weight of 246.40 g/mol. Its IUPAC name is (2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate
PubChem CID752899
Molecular FormulaC10H18N2OS2
Molecular Weight246.40 g/mol
Exact Mass246.09
IUPAC Name(2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCN1CCCCCC1=O
InChIInChI=1S/C10H18N2OS2/c1-11(2)10(14)15-8-12-7-5-3-4-6-9(12)13/h3-8H2,1-2H3
InChIKeyGDKKITBJYULDPG-UHFFFAOYSA-N
XLogP1.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate?
The IUPAC name of (2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate (CID 752899) is (2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for (2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate?
The canonical SMILES for (2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate is CN(C)C(=S)SCN1CCCCCC1=O.
What is the InChIKey of (2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate?
The InChIKey is GDKKITBJYULDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS2/c1-11(2)10(14)15-8-12-7-5-3-4-6-9(12)13/h3-8H2,1-2H3.
What are the key properties of (2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate?
(2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate has a molecular weight of 246.40 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-1-yl)methyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 752899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).