S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate

C9H18O3S — CID 58533816

IUPACS-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOCCO
InChIInChI=1S/C9H18O3S/c1-9(2,3)8(11)13-7-6-12-5-4-10/h10H,4-7H2,1-3H3
InChIKeyHVDZZQRFCZMUIH-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.30
Rot. Bonds5

About S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate

S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate (PubChem CID 58533816) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
PubChem CID58533816
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC NameS-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOCCO
InChIInChI=1S/C9H18O3S/c1-9(2,3)8(11)13-7-6-12-5-4-10/h10H,4-7H2,1-3H3
InChIKeyHVDZZQRFCZMUIH-UHFFFAOYSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
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

S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate
CID 118964705
S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 143969845
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
2-(2-tert-butylsulfanylethoxy)ethanol
CID 10932017
S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate
CID 88692137
S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate
CID 141213643
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632
S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
CID 91087896
acetic acid;2-(2-hydroxyethoxy)ethanol
CID 158067636
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
[4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid
CID 123413355
2-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoic acid
CID 61069579

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate (CID 58533816) is S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOCCO.
What is the InChIKey of S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate?
The InChIKey is HVDZZQRFCZMUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2,3)8(11)13-7-6-12-5-4-10/h10H,4-7H2,1-3H3.
What are the key properties of S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate?
S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate has a molecular weight of 206.31 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 58533816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).