S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate

C11H22O2S2 — CID 118964725

IUPACS-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate
SMILESCCC(=O)SC(C)(C)COC(C)(C)CS
InChIInChI=1S/C11H22O2S2/c1-6-9(12)15-11(4,5)7-13-10(2,3)8-14/h14H,6-8H2,1-5H3
InChIKeySWPQZVHPTGLGRT-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.16
Rot. Bonds6

About S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate

S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate (PubChem CID 118964725) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate.

Molecular Properties

Compound NameS-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate
PubChem CID118964725
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC NameS-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate
SMILESCCC(=O)SC(C)(C)COC(C)(C)CS
InChIInChI=1S/C11H22O2S2/c1-6-9(12)15-11(4,5)7-13-10(2,3)8-14/h14H,6-8H2,1-5H3
InChIKeySWPQZVHPTGLGRT-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.16
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-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate?
The IUPAC name of S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate (CID 118964725) is S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate.
What is the SMILES notation for S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate?
The canonical SMILES for S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate is CCC(=O)SC(C)(C)COC(C)(C)CS.
What is the InChIKey of S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate?
The InChIKey is SWPQZVHPTGLGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-6-9(12)15-11(4,5)7-13-10(2,3)8-14/h14H,6-8H2,1-5H3.
What are the key properties of S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate?
S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate has a molecular weight of 250.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate is sourced from PubChem (CID 118964725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).