2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate

C14H23NO2S2 — CID 107018560

IUPAC2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
SMILESCCCCC(CC)COC(=O)Cc1sc(=S)[nH]c1C
InChIInChI=1S/C14H23NO2S2/c1-4-6-7-11(5-2)9-17-13(16)8-12-10(3)15-14(18)19-12/h11H,4-9H2,1-3H3,(H,15,18)
InChIKeyJKGVMUOLDPVQFE-UHFFFAOYSA-N
MW301.48 g/mol
LogP4.42
Rot. Bonds8

About 2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate

2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate (PubChem CID 107018560) has the molecular formula C14H23NO2S2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
PubChem CID107018560
Molecular FormulaC14H23NO2S2
Molecular Weight301.48 g/mol
Exact Mass301.12
IUPAC Name2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
SMILESCCCCC(CC)COC(=O)Cc1sc(=S)[nH]c1C
InChIInChI=1S/C14H23NO2S2/c1-4-6-7-11(5-2)9-17-13(16)8-12-10(3)15-14(18)19-12/h11H,4-9H2,1-3H3,(H,15,18)
InChIKeyJKGVMUOLDPVQFE-UHFFFAOYSA-N
XLogP4.42
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexan-1-ol;2-ethylhexyl propanoate
CID 143702468
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
bis(2-ethylhexyl) nonanedioate
CID 7642
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-ethyltridecyl propanoate
CID 172787512
4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
CID 156870346
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 3-hexylundecanoate
CID 23148711
CID 88667856
CID 88667856
ethyl 2-ethylhexyl carbonate
CID 54194012

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
The IUPAC name of 2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate (CID 107018560) is 2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate.
What is the SMILES notation for 2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
The canonical SMILES for 2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate is CCCCC(CC)COC(=O)Cc1sc(=S)[nH]c1C.
What is the InChIKey of 2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
The InChIKey is JKGVMUOLDPVQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S2/c1-4-6-7-11(5-2)9-17-13(16)8-12-10(3)15-14(18)19-12/h11H,4-9H2,1-3H3,(H,15,18).
What are the key properties of 2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate has a molecular weight of 301.48 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate is sourced from PubChem (CID 107018560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).