ethyl 2-(diethylcarbamothioylsulfanyl)acetate

C9H17NO2S2 — CID 4711702

IUPACethyl 2-(diethylcarbamothioylsulfanyl)acetate
SMILESCCOC(=O)CSC(=S)N(CC)CC
InChIInChI=1S/C9H17NO2S2/c1-4-10(5-2)9(13)14-7-8(11)12-6-3/h4-7H2,1-3H3
InChIKeyMABWCEKRTMSMKV-UHFFFAOYSA-N
MW235.37 g/mol
LogP1.91
Rot. Bonds5

About ethyl 2-(diethylcarbamothioylsulfanyl)acetate

ethyl 2-(diethylcarbamothioylsulfanyl)acetate (PubChem CID 4711702) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is ethyl 2-(diethylcarbamothioylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(diethylcarbamothioylsulfanyl)acetate
PubChem CID4711702
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Nameethyl 2-(diethylcarbamothioylsulfanyl)acetate
SMILESCCOC(=O)CSC(=S)N(CC)CC
InChIInChI=1S/C9H17NO2S2/c1-4-10(5-2)9(13)14-7-8(11)12-6-3/h4-7H2,1-3H3
InChIKeyMABWCEKRTMSMKV-UHFFFAOYSA-N
XLogP1.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-(diethylcarbamothioylsulfanyl)acetate?
The IUPAC name of ethyl 2-(diethylcarbamothioylsulfanyl)acetate (CID 4711702) is ethyl 2-(diethylcarbamothioylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(diethylcarbamothioylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(diethylcarbamothioylsulfanyl)acetate is CCOC(=O)CSC(=S)N(CC)CC.
What is the InChIKey of ethyl 2-(diethylcarbamothioylsulfanyl)acetate?
The InChIKey is MABWCEKRTMSMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-4-10(5-2)9(13)14-7-8(11)12-6-3/h4-7H2,1-3H3.
What are the key properties of ethyl 2-(diethylcarbamothioylsulfanyl)acetate?
ethyl 2-(diethylcarbamothioylsulfanyl)acetate has a molecular weight of 235.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethylcarbamothioylsulfanyl)acetate is sourced from PubChem (CID 4711702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).