1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate

C16H32O3S — CID 88603422

IUPAC1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate
SMILESCCCCC(CC)CSCC(=O)OC(C)OCC(C)C
InChIInChI=1S/C16H32O3S/c1-6-8-9-15(7-2)11-20-12-16(17)19-14(5)18-10-13(3)4/h13-15H,6-12H2,1-5H3
InChIKeyBWCZASZRAKHITH-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.50
Rot. Bonds12

About 1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate

1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate (PubChem CID 88603422) has the molecular formula C16H32O3S and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate.

Molecular Properties

Compound Name1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate
PubChem CID88603422
Molecular FormulaC16H32O3S
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC Name1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate
SMILESCCCCC(CC)CSCC(=O)OC(C)OCC(C)C
InChIInChI=1S/C16H32O3S/c1-6-8-9-15(7-2)11-20-12-16(17)19-14(5)18-10-13(3)4/h13-15H,6-12H2,1-5H3
InChIKeyBWCZASZRAKHITH-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

antimony(3+);tris(2-(2-ethylhexylsulfanyl)acetate)
CID 173393859
tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)
CID 161099104
butyl-λ2-stannane;tris(2-(2-ethylhexylsulfanyl)acetic acid)
CID 173041967
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
butyl-λ2-stannane;tris(2-(2-ethylhexylsulfanyl)acetic acid);sulfane
CID 173245996
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
3-(butylsulfanylmethyl)heptane
CID 54216540
2-ethylhexyl 4-methylpentanoate
CID 134988368
3-(1-ethoxyethoxymethyl)heptane
CID 173293823
(2S)-2-(2-ethylhexoxy)propanoic acid
CID 104875836
bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate
CID 175210786
2-ethylhexyl 5-methylhexanoate
CID 129117635

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate?
The IUPAC name of 1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate (CID 88603422) is 1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate.
What is the SMILES notation for 1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate?
The canonical SMILES for 1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate is CCCCC(CC)CSCC(=O)OC(C)OCC(C)C.
What is the InChIKey of 1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate?
The InChIKey is BWCZASZRAKHITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S/c1-6-8-9-15(7-2)11-20-12-16(17)19-14(5)18-10-13(3)4/h13-15H,6-12H2,1-5H3.
What are the key properties of 1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate?
1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate has a molecular weight of 304.50 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate is sourced from PubChem (CID 88603422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).