S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate

C10H20O2S2 — CID 118964727

IUPACS-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCC(C)(C)OCCS
InChIInChI=1S/C10H20O2S2/c1-8(2)9(11)14-7-10(3,4)12-5-6-13/h8,13H,5-7H2,1-4H3
InChIKeyVWOOTCCGLVGYAV-UHFFFAOYSA-N
MW236.40 g/mol
LogP2.63
Rot. Bonds6

About S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate

S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate (PubChem CID 118964727) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate
PubChem CID118964727
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC NameS-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCC(C)(C)OCCS
InChIInChI=1S/C10H20O2S2/c1-8(2)9(11)14-7-10(3,4)12-5-6-13/h8,13H,5-7H2,1-4H3
InChIKeyVWOOTCCGLVGYAV-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.63
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-methylpropanethioate?
The IUPAC name of S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate (CID 118964727) is S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate is CC(C)C(=O)SCC(C)(C)OCCS.
What is the InChIKey of S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate?
The InChIKey is VWOOTCCGLVGYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S2/c1-8(2)9(11)14-7-10(3,4)12-5-6-13/h8,13H,5-7H2,1-4H3.
What are the key properties of S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate?
S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate has a molecular weight of 236.40 g/mol, XLogP of 2.63, 6 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-methylpropanethioate is sourced from PubChem (CID 118964727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).