methylsulfanyl N-ethylcarbamodithioate

C4H9NS3 — CID 19838567

IUPACmethylsulfanyl N-ethylcarbamodithioate
SMILESCCNC(=S)SSC
InChIInChI=1S/C4H9NS3/c1-3-5-4(6)8-7-2/h3H2,1-2H3,(H,5,6)
InChIKeyYNSCHRQRGXXXNE-UHFFFAOYSA-N
MW167.32 g/mol
LogP1.89
Rot. Bonds2

About methylsulfanyl N-ethylcarbamodithioate

methylsulfanyl N-ethylcarbamodithioate (PubChem CID 19838567) has the molecular formula C4H9NS3 and a molecular weight of 167.32 g/mol. Its IUPAC name is methylsulfanyl N-ethylcarbamodithioate.

Molecular Properties

Compound Namemethylsulfanyl N-ethylcarbamodithioate
PubChem CID19838567
Molecular FormulaC4H9NS3
Molecular Weight167.32 g/mol
Exact Mass166.99
IUPAC Namemethylsulfanyl N-ethylcarbamodithioate
SMILESCCNC(=S)SSC
InChIInChI=1S/C4H9NS3/c1-3-5-4(6)8-7-2/h3H2,1-2H3,(H,5,6)
InChIKeyYNSCHRQRGXXXNE-UHFFFAOYSA-N
XLogP1.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfanyl N-ethylcarbamodithioate?
The IUPAC name of methylsulfanyl N-ethylcarbamodithioate (CID 19838567) is methylsulfanyl N-ethylcarbamodithioate.
What is the SMILES notation for methylsulfanyl N-ethylcarbamodithioate?
The canonical SMILES for methylsulfanyl N-ethylcarbamodithioate is CCNC(=S)SSC.
What is the InChIKey of methylsulfanyl N-ethylcarbamodithioate?
The InChIKey is YNSCHRQRGXXXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS3/c1-3-5-4(6)8-7-2/h3H2,1-2H3,(H,5,6).
What are the key properties of methylsulfanyl N-ethylcarbamodithioate?
methylsulfanyl N-ethylcarbamodithioate has a molecular weight of 167.32 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl N-ethylcarbamodithioate is sourced from PubChem (CID 19838567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).