S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate

C12H24O2S2 — CID 123322672

IUPACS-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate
SMILESCCC(C)(CS)OCCC(C)(C)SC(C)=O
InChIInChI=1S/C12H24O2S2/c1-6-12(5,9-15)14-8-7-11(3,4)16-10(2)13/h15H,6-9H2,1-5H3
InChIKeySAKGRLFWHPOOHR-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.55
Rot. Bonds7

About S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate

S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate (PubChem CID 123322672) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate
PubChem CID123322672
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC NameS-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate
SMILESCCC(C)(CS)OCCC(C)(C)SC(C)=O
InChIInChI=1S/C12H24O2S2/c1-6-12(5,9-15)14-8-7-11(3,4)16-10(2)13/h15H,6-9H2,1-5H3
InChIKeySAKGRLFWHPOOHR-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.55
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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Related Compounds

S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58779942
S-[3-[3-oxo-2-(sulfanylmethyl)butoxy]propyl] ethanethioate
CID 88394560
4-(2-Butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol
CID 88899188
S-[3-(3-methylbutoxy)propyl] ethanethioate
CID 88961294
S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate
CID 88981279
S-[3-(3-methylbutoxy)butyl] ethanethioate
CID 89360902
2-[3-Methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde
CID 90773303
2-[3-(3,3-Dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde
CID 90785593
S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate
CID 118567749
S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate
CID 118964706
S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate
CID 118964709
S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate
CID 118964723

Frequently Asked Questions

What is the IUPAC name of S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate?
The IUPAC name of S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate (CID 123322672) is S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate.
What is the SMILES notation for S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate?
The canonical SMILES for S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate is CCC(C)(CS)OCCC(C)(C)SC(C)=O.
What is the InChIKey of S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate?
The InChIKey is SAKGRLFWHPOOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-6-12(5,9-15)14-8-7-11(3,4)16-10(2)13/h15H,6-9H2,1-5H3.
What are the key properties of S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate?
S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate has a molecular weight of 264.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate is sourced from PubChem (CID 123322672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).