[dimethyl(octyl)-λ4-sulfanyl] acetate

C12H26O2S — CID 156754530

IUPAC[dimethyl(octyl)-λ4-sulfanyl] acetate
SMILESCCCCCCCCS(C)(C)OC(C)=O
InChIInChI=1S/C12H26O2S/c1-5-6-7-8-9-10-11-15(3,4)14-12(2)13/h5-11H2,1-4H3
InChIKeySBIKDCBQISYGRY-UHFFFAOYSA-N
MW234.40 g/mol
LogP3.89
Rot. Bonds8

About [dimethyl(octyl)-λ4-sulfanyl] acetate

[dimethyl(octyl)-λ4-sulfanyl] acetate (PubChem CID 156754530) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is [dimethyl(octyl)-λ4-sulfanyl] acetate.

Molecular Properties

Compound Name[dimethyl(octyl)-λ4-sulfanyl] acetate
PubChem CID156754530
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name[dimethyl(octyl)-λ4-sulfanyl] acetate
SMILESCCCCCCCCS(C)(C)OC(C)=O
InChIInChI=1S/C12H26O2S/c1-5-6-7-8-9-10-11-15(3,4)14-12(2)13/h5-11H2,1-4H3
InChIKeySBIKDCBQISYGRY-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecylsulfonyl acetate;hydride
CID 173360678
ethaneperoxoic acid;octane
CID 87879495
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
(tripropyl-λ4-sulfanyl) acetate
CID 140685891
acetic acid;nonane
CID 174272180
trihexyl(methyl)-λ4-sulfane
CID 138739733
acetic acid;decane
CID 172853582
bis(tetradecylsulfonyl) butanedioate
CID 57157318
1-methylsulfonylnonane
CID 19089493
octane;propyl acetate
CID 174786724

Frequently Asked Questions

What is the IUPAC name of [dimethyl(octyl)-λ4-sulfanyl] acetate?
The IUPAC name of [dimethyl(octyl)-λ4-sulfanyl] acetate (CID 156754530) is [dimethyl(octyl)-λ4-sulfanyl] acetate.
What is the SMILES notation for [dimethyl(octyl)-λ4-sulfanyl] acetate?
The canonical SMILES for [dimethyl(octyl)-λ4-sulfanyl] acetate is CCCCCCCCS(C)(C)OC(C)=O.
What is the InChIKey of [dimethyl(octyl)-λ4-sulfanyl] acetate?
The InChIKey is SBIKDCBQISYGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-5-6-7-8-9-10-11-15(3,4)14-12(2)13/h5-11H2,1-4H3.
What are the key properties of [dimethyl(octyl)-λ4-sulfanyl] acetate?
[dimethyl(octyl)-λ4-sulfanyl] acetate has a molecular weight of 234.40 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(octyl)-λ4-sulfanyl] acetate is sourced from PubChem (CID 156754530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).