S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate

C8H16O3S — CID 118964705

IUPACS-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCOCCO
InChIInChI=1S/C8H16O3S/c1-8(2,3)7(10)12-6-11-5-4-9/h9H,4-6H2,1-3H3
InChIKeyYPTWSQFPVVLJJI-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.26
Rot. Bonds4

About S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate

S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate (PubChem CID 118964705) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate
PubChem CID118964705
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC NameS-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCOCCO
InChIInChI=1S/C8H16O3S/c1-8(2,3)7(10)12-6-11-5-4-9/h9H,4-6H2,1-3H3
InChIKeyYPTWSQFPVVLJJI-UHFFFAOYSA-N
XLogP1.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.26
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) 2,2-dimethylpropanethioate 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-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate
CID 88692137
S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 58533816
S-(2-hydroxyethoxymethyl) 2-methylpropanethioate
CID 118964659
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632
S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 143969845
S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate
CID 141213643
acetic acid;2-(2-hydroxyethoxy)ethanol
CID 158067636
S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate
CID 118964742
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,3-dimethyl-2-methylidenebutanoate
CID 87550777
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
[1-(2-hydroxyethoxy)-2-methylpropan-2-yl] carbamate
CID 87715215
2-(2-tert-butylsulfanylethoxy)ethanol
CID 10932017

Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate?
The IUPAC name of S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate (CID 118964705) is S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate.
What is the SMILES notation for S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate?
The canonical SMILES for S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCOCCO.
What is the InChIKey of S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate?
The InChIKey is YPTWSQFPVVLJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-8(2,3)7(10)12-6-11-5-4-9/h9H,4-6H2,1-3H3.
What are the key properties of S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate?
S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate has a molecular weight of 192.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate is sourced from PubChem (CID 118964705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).