2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate

C11H21NO3S2 — CID 58012586

IUPAC2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
SMILESCCN(CC)C(=S)SC(C)(C)C(=O)OCCO
InChIInChI=1S/C11H21NO3S2/c1-5-12(6-2)10(16)17-11(3,4)9(14)15-8-7-13/h13H,5-8H2,1-4H3
InChIKeyQVMSPOYGTDRHFD-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.66
Rot. Bonds6

About 2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate

2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate (PubChem CID 58012586) has the molecular formula C11H21NO3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
PubChem CID58012586
Molecular FormulaC11H21NO3S2
Molecular Weight279.43 g/mol
Exact Mass279.10
IUPAC Name2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
SMILESCCN(CC)C(=S)SC(C)(C)C(=O)OCCO
InChIInChI=1S/C11H21NO3S2/c1-5-12(6-2)10(16)17-11(3,4)9(14)15-8-7-13/h13H,5-8H2,1-4H3
InChIKeyQVMSPOYGTDRHFD-UHFFFAOYSA-N
XLogP1.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The IUPAC name of 2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate (CID 58012586) is 2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for 2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The canonical SMILES for 2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate is CCN(CC)C(=S)SC(C)(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The InChIKey is QVMSPOYGTDRHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S2/c1-5-12(6-2)10(16)17-11(3,4)9(14)15-8-7-13/h13H,5-8H2,1-4H3.
What are the key properties of 2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate has a molecular weight of 279.43 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 58012586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).