S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate

C7H13NO3S — CID 118520562

IUPACS-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate
SMILESCC(=O)SCCOC(=O)N(C)C
InChIInChI=1S/C7H13NO3S/c1-6(9)12-5-4-11-7(10)8(2)3/h4-5H2,1-3H3
InChIKeyIPXCAJHTGKNMAZ-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.96
Rot. Bonds3

About S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate

S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate (PubChem CID 118520562) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate
PubChem CID118520562
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC NameS-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate
SMILESCC(=O)SCCOC(=O)N(C)C
InChIInChI=1S/C7H13NO3S/c1-6(9)12-5-4-11-7(10)8(2)3/h4-5H2,1-3H3
InChIKeyIPXCAJHTGKNMAZ-UHFFFAOYSA-N
XLogP0.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl N,N-dimethylcarbamate
CID 130699366
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
2-(dimethylamino)ethyl N,N-dimethylcarbamate
CID 15114748
S-[2-[2-(2-aminoethoxy)ethoxy]ethyl] ethanethioate
CID 118123191
pentyl N,N-dimethylcarbamate
CID 18534522
heptyl N,N-dimethylcarbamate
CID 91542338
2-propan-2-yloxyethyl N,N-dimethylcarbamate
CID 172528660
S-(2-nitrooxyethyl) ethanethioate
CID 10654595
S-[2-(2-ethoxyethoxy)ethyl] ethanethioate
CID 10607788
dotriacontyl N,N-dimethylcarbamate
CID 175802283
3-(dimethylamino)butyl N,N-dimethylcarbamate
CID 10465092
S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
CID 59345691

Frequently Asked Questions

What is the IUPAC name of S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate?
The IUPAC name of S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate (CID 118520562) is S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate?
The canonical SMILES for S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate is CC(=O)SCCOC(=O)N(C)C.
What is the InChIKey of S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate?
The InChIKey is IPXCAJHTGKNMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-6(9)12-5-4-11-7(10)8(2)3/h4-5H2,1-3H3.
What are the key properties of S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate?
S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate has a molecular weight of 191.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate is sourced from PubChem (CID 118520562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).