methyl 3-(diethylcarbamothioylsulfanyl)propanoate

C9H17NO2S2 — CID 11535994

IUPACmethyl 3-(diethylcarbamothioylsulfanyl)propanoate
SMILESCCN(CC)C(=S)SCCC(=O)OC
InChIInChI=1S/C9H17NO2S2/c1-4-10(5-2)9(13)14-7-6-8(11)12-3/h4-7H2,1-3H3
InChIKeyWMRCKDRFAXNWSA-UHFFFAOYSA-N
MW235.37 g/mol
LogP1.91
Rot. Bonds5

About methyl 3-(diethylcarbamothioylsulfanyl)propanoate

methyl 3-(diethylcarbamothioylsulfanyl)propanoate (PubChem CID 11535994) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is methyl 3-(diethylcarbamothioylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(diethylcarbamothioylsulfanyl)propanoate
PubChem CID11535994
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Namemethyl 3-(diethylcarbamothioylsulfanyl)propanoate
SMILESCCN(CC)C(=S)SCCC(=O)OC
InChIInChI=1S/C9H17NO2S2/c1-4-10(5-2)9(13)14-7-6-8(11)12-3/h4-7H2,1-3H3
InChIKeyWMRCKDRFAXNWSA-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 methyl 3-(diethylcarbamothioylsulfanyl)propanoate?
The IUPAC name of methyl 3-(diethylcarbamothioylsulfanyl)propanoate (CID 11535994) is methyl 3-(diethylcarbamothioylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(diethylcarbamothioylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(diethylcarbamothioylsulfanyl)propanoate is CCN(CC)C(=S)SCCC(=O)OC.
What is the InChIKey of methyl 3-(diethylcarbamothioylsulfanyl)propanoate?
The InChIKey is WMRCKDRFAXNWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-4-10(5-2)9(13)14-7-6-8(11)12-3/h4-7H2,1-3H3.
What are the key properties of methyl 3-(diethylcarbamothioylsulfanyl)propanoate?
methyl 3-(diethylcarbamothioylsulfanyl)propanoate 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 methyl 3-(diethylcarbamothioylsulfanyl)propanoate is sourced from PubChem (CID 11535994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).