S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate

C7H15NOS3 — CID 154990344

IUPACS-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate
SMILESCSSC(CSC(C)=O)N(C)C
InChIInChI=1S/C7H15NOS3/c1-6(9)11-5-7(8(2)3)12-10-4/h7H,5H2,1-4H3
InChIKeyVAELGYBWPYHZJK-UHFFFAOYSA-N
MW225.40 g/mol
LogP2.16
Rot. Bonds5

About S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate

S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate (PubChem CID 154990344) has the molecular formula C7H15NOS3 and a molecular weight of 225.40 g/mol. Its IUPAC name is S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate
PubChem CID154990344
Molecular FormulaC7H15NOS3
Molecular Weight225.40 g/mol
Exact Mass225.03
IUPAC NameS-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate
SMILESCSSC(CSC(C)=O)N(C)C
InChIInChI=1S/C7H15NOS3/c1-6(9)11-5-7(8(2)3)12-10-4/h7H,5H2,1-4H3
InChIKeyVAELGYBWPYHZJK-UHFFFAOYSA-N
XLogP2.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate?
The IUPAC name of S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate (CID 154990344) is S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate is CSSC(CSC(C)=O)N(C)C.
What is the InChIKey of S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate?
The InChIKey is VAELGYBWPYHZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS3/c1-6(9)11-5-7(8(2)3)12-10-4/h7H,5H2,1-4H3.
What are the key properties of S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate?
S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate has a molecular weight of 225.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dimethylamino)-2-(methyldisulfanyl)ethyl] ethanethioate is sourced from PubChem (CID 154990344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).