1-methylsulfanylethyl N,N-diethylcarbamodithioate

C8H17NS3 — CID 3086833

IUPAC1-methylsulfanylethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C)SC
InChIInChI=1S/C8H17NS3/c1-5-9(6-2)8(10)12-7(3)11-4/h7H,5-6H2,1-4H3
InChIKeyQFHMIOGIJQTRAZ-UHFFFAOYSA-N
MW223.43 g/mol
LogP3.06
Rot. Bonds4

About 1-methylsulfanylethyl N,N-diethylcarbamodithioate

1-methylsulfanylethyl N,N-diethylcarbamodithioate (PubChem CID 3086833) has the molecular formula C8H17NS3 and a molecular weight of 223.43 g/mol. Its IUPAC name is 1-methylsulfanylethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name1-methylsulfanylethyl N,N-diethylcarbamodithioate
PubChem CID3086833
Molecular FormulaC8H17NS3
Molecular Weight223.43 g/mol
Exact Mass223.05
IUPAC Name1-methylsulfanylethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C)SC
InChIInChI=1S/C8H17NS3/c1-5-9(6-2)8(10)12-7(3)11-4/h7H,5-6H2,1-4H3
InChIKeyQFHMIOGIJQTRAZ-UHFFFAOYSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylethyl N,N-diethylcarbamodithioate?
The IUPAC name of 1-methylsulfanylethyl N,N-diethylcarbamodithioate (CID 3086833) is 1-methylsulfanylethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 1-methylsulfanylethyl N,N-diethylcarbamodithioate?
The canonical SMILES for 1-methylsulfanylethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(C)SC.
What is the InChIKey of 1-methylsulfanylethyl N,N-diethylcarbamodithioate?
The InChIKey is QFHMIOGIJQTRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS3/c1-5-9(6-2)8(10)12-7(3)11-4/h7H,5-6H2,1-4H3.
What are the key properties of 1-methylsulfanylethyl N,N-diethylcarbamodithioate?
1-methylsulfanylethyl N,N-diethylcarbamodithioate has a molecular weight of 223.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 3086833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).