S-(2-hydroxyethoxymethyl) 2-methylpropanethioate

C7H14O3S — CID 118964659

IUPACS-(2-hydroxyethoxymethyl) 2-methylpropanethioate
SMILESCC(C)C(=O)SCOCCO
InChIInChI=1S/C7H14O3S/c1-6(2)7(9)11-5-10-4-3-8/h6,8H,3-5H2,1-2H3
InChIKeyGSZUWWAOMMEOQO-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.87
Rot. Bonds5

About S-(2-hydroxyethoxymethyl) 2-methylpropanethioate

S-(2-hydroxyethoxymethyl) 2-methylpropanethioate (PubChem CID 118964659) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is S-(2-hydroxyethoxymethyl) 2-methylpropanethioate.

Molecular Properties

Compound NameS-(2-hydroxyethoxymethyl) 2-methylpropanethioate
PubChem CID118964659
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC NameS-(2-hydroxyethoxymethyl) 2-methylpropanethioate
SMILESCC(C)C(=O)SCOCCO
InChIInChI=1S/C7H14O3S/c1-6(2)7(9)11-5-10-4-3-8/h6,8H,3-5H2,1-2H3
InChIKeyGSZUWWAOMMEOQO-UHFFFAOYSA-N
XLogP0.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(2-hydroxyethoxymethyl) 2-methylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
CID 45377370
S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate
CID 118964705
acetic acid;2-(2-hydroxyethoxy)ethanol
CID 158067636
2-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoic acid
CID 61069579
S-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethoxy]ethyl] 2-methylpropanethioate
CID 122646510
2-(2-hydroxyethoxy)ethyl (2S)-2-aminopropanoate
CID 131864159
2-ethoxyethanol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
CID 87080557
2-hydroxypropanoic acid;2-[2-(2-methoxyethoxy)ethoxy]ethanol
CID 86606251
acetic acid;2-(hydroxymethoxy)ethanol
CID 53447013
2-[3-[3-(2-hydroxyethoxy)-2-methylpropoxy]-2-methylpropoxy]ethanol
CID 18784446
1-(2-hydroxyethoxy)propan-2-ol
CID 19360868
3-[2-(2-hydroxyethoxy)ethyl]-4-methylpentan-2-one
CID 79417699

Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyethoxymethyl) 2-methylpropanethioate?
The IUPAC name of S-(2-hydroxyethoxymethyl) 2-methylpropanethioate (CID 118964659) is S-(2-hydroxyethoxymethyl) 2-methylpropanethioate.
What is the SMILES notation for S-(2-hydroxyethoxymethyl) 2-methylpropanethioate?
The canonical SMILES for S-(2-hydroxyethoxymethyl) 2-methylpropanethioate is CC(C)C(=O)SCOCCO.
What is the InChIKey of S-(2-hydroxyethoxymethyl) 2-methylpropanethioate?
The InChIKey is GSZUWWAOMMEOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-6(2)7(9)11-5-10-4-3-8/h6,8H,3-5H2,1-2H3.
What are the key properties of S-(2-hydroxyethoxymethyl) 2-methylpropanethioate?
S-(2-hydroxyethoxymethyl) 2-methylpropanethioate has a molecular weight of 178.25 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyethoxymethyl) 2-methylpropanethioate is sourced from PubChem (CID 118964659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).