S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate

C11H22O2S2 — CID 118964723

IUPACS-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate
SMILESCC(C)(CSC(=O)C(C)(C)C)OCCS
InChIInChI=1S/C11H22O2S2/c1-10(2,3)9(12)15-8-11(4,5)13-6-7-14/h14H,6-8H2,1-5H3
InChIKeyCDFDAGQUNYGBHW-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.02
Rot. Bonds5

About S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate

S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate (PubChem CID 118964723) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate
PubChem CID118964723
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC NameS-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate
SMILESCC(C)(CSC(=O)C(C)(C)C)OCCS
InChIInChI=1S/C11H22O2S2/c1-10(2,3)9(12)15-8-11(4,5)13-6-7-14/h14H,6-8H2,1-5H3
InChIKeyCDFDAGQUNYGBHW-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate (CID 118964723) is S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate is CC(C)(CSC(=O)C(C)(C)C)OCCS.
What is the InChIKey of S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate?
The InChIKey is CDFDAGQUNYGBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-10(2,3)9(12)15-8-11(4,5)13-6-7-14/h14H,6-8H2,1-5H3.
What are the key properties of S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate?
S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate has a molecular weight of 250.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 118964723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).