2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate

C13H25NO2S2 — CID 118000269

IUPAC2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate
SMILESCCN(CC)C(=S)SCCOC(=O)C(C)(C)CC
InChIInChI=1S/C13H25NO2S2/c1-6-13(4,5)11(15)16-9-10-18-12(17)14(7-2)8-3/h6-10H2,1-5H3
InChIKeyOVUYFGNDCSJGGN-UHFFFAOYSA-N
MW291.48 g/mol
LogP3.33
Rot. Bonds7

About 2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate

2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate (PubChem CID 118000269) has the molecular formula C13H25NO2S2 and a molecular weight of 291.48 g/mol. Its IUPAC name is 2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate
PubChem CID118000269
Molecular FormulaC13H25NO2S2
Molecular Weight291.48 g/mol
Exact Mass291.13
IUPAC Name2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate
SMILESCCN(CC)C(=S)SCCOC(=O)C(C)(C)CC
InChIInChI=1S/C13H25NO2S2/c1-6-13(4,5)11(15)16-9-10-18-12(17)14(7-2)8-3/h6-10H2,1-5H3
InChIKeyOVUYFGNDCSJGGN-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate
CID 111753425
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
CID 122370634
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate (CID 118000269) is 2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate is CCN(CC)C(=S)SCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate?
The InChIKey is OVUYFGNDCSJGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S2/c1-6-13(4,5)11(15)16-9-10-18-12(17)14(7-2)8-3/h6-10H2,1-5H3.
What are the key properties of 2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate?
2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate has a molecular weight of 291.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118000269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).