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

C13H26O2S2 — CID 118964706

IUPACS-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate
SMILESCC(C)(S)COC(C)(C)CSC(=O)C(C)(C)C
InChIInChI=1S/C13H26O2S2/c1-11(2,3)10(14)17-9-12(4,5)15-8-13(6,7)16/h16H,8-9H2,1-7H3
InChIKeyLBRQIRDMSFKAPV-UHFFFAOYSA-N
MW278.48 g/mol
LogP3.80
Rot. Bonds5

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

S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate (PubChem CID 118964706) has the molecular formula C13H26O2S2 and a molecular weight of 278.48 g/mol. Its IUPAC name is S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate
PubChem CID118964706
Molecular FormulaC13H26O2S2
Molecular Weight278.48 g/mol
Exact Mass278.14
IUPAC NameS-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate
SMILESCC(C)(S)COC(C)(C)CSC(=O)C(C)(C)C
InChIInChI=1S/C13H26O2S2/c1-11(2,3)10(14)17-9-12(4,5)15-8-13(6,7)16/h16H,8-9H2,1-7H3
InChIKeyLBRQIRDMSFKAPV-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 53.80
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-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate (CID 118964706) is S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate is CC(C)(S)COC(C)(C)CSC(=O)C(C)(C)C.
What is the InChIKey of S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate?
The InChIKey is LBRQIRDMSFKAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S2/c1-11(2,3)10(14)17-9-12(4,5)15-8-13(6,7)16/h16H,8-9H2,1-7H3.
What are the key properties of S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate?
S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate has a molecular weight of 278.48 g/mol, XLogP of 3.80, 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-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 118964706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).