O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate

C13H24O2S2 — CID 175622911

IUPACO-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate
SMILESC=C(OC(C)(C)C(C)C)C(C)SC(=S)OCC
InChIInChI=1S/C13H24O2S2/c1-8-14-12(16)17-11(5)10(4)15-13(6,7)9(2)3/h9,11H,4,8H2,1-3,5-7H3
InChIKeyJPOURWXUSLCBSU-UHFFFAOYSA-N
MW276.47 g/mol
LogP4.39
Rot. Bonds6

About O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate

O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate (PubChem CID 175622911) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate
PubChem CID175622911
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC NameO-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate
SMILESC=C(OC(C)(C)C(C)C)C(C)SC(=S)OCC
InChIInChI=1S/C13H24O2S2/c1-8-14-12(16)17-11(5)10(4)15-13(6,7)9(2)3/h9,11H,4,8H2,1-3,5-7H3
InChIKeyJPOURWXUSLCBSU-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate
CID 146370207
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate
CID 177387615
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate
CID 118328975
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
CID 11357869
(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane
CID 159439200
3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612070
2-ethoxy-5-ethyl-3,5-dimethyl-3-methylhept-1-ene
CID 123618523
ethyl 2-phenoxycarbothioylsulfanylpropanoate
CID 132530371
ethane;2-ethoxy-2,3-dimethylbutane
CID 169190788

Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate?
The IUPAC name of O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate (CID 175622911) is O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate is C=C(OC(C)(C)C(C)C)C(C)SC(=S)OCC.
What is the InChIKey of O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate?
The InChIKey is JPOURWXUSLCBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-8-14-12(16)17-11(5)10(4)15-13(6,7)9(2)3/h9,11H,4,8H2,1-3,5-7H3.
What are the key properties of O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate?
O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate has a molecular weight of 276.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate is sourced from PubChem (CID 175622911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).