3-(2-ethylhexoxy)-2-methylpropanethioamide

C12H25NOS — CID 43175349

IUPAC3-(2-ethylhexoxy)-2-methylpropanethioamide
SMILESCCCCC(CC)COCC(C)C(N)=S
InChIInChI=1S/C12H25NOS/c1-4-6-7-11(5-2)9-14-8-10(3)12(13)15/h10-11H,4-9H2,1-3H3,(H2,13,15)
InChIKeyWSOQOGSEUYEOQT-UHFFFAOYSA-N
MW231.40 g/mol
LogP3.14
Rot. Bonds9

About 3-(2-ethylhexoxy)-2-methylpropanethioamide

3-(2-ethylhexoxy)-2-methylpropanethioamide (PubChem CID 43175349) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(2-ethylhexoxy)-2-methylpropanethioamide
PubChem CID43175349
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-(2-ethylhexoxy)-2-methylpropanethioamide
SMILESCCCCC(CC)COCC(C)C(N)=S
InChIInChI=1S/C12H25NOS/c1-4-6-7-11(5-2)9-14-8-10(3)12(13)15/h10-11H,4-9H2,1-3H3,(H2,13,15)
InChIKeyWSOQOGSEUYEOQT-UHFFFAOYSA-N
XLogP3.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
2-(2-ethylhexoxy)ethanethioamide
CID 43128235
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
3-(2-butoxyethoxy)-2-methylpropanethioamide
CID 43175344
CID 88753128
CID 88753128
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
ethane;3-(2-ethylhexoxy)-2-methylpropan-1-ol
CID 170602401
(2S)-1-amino-3-[(2S)-2-ethylhexoxy]propan-2-ol
CID 29000840
2-ethylhexoxymethanol
CID 18783221
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
bis(3-(2-ethylhexoxymethyl)heptane);2-ethylhexyl(methyl)tin
CID 87392614
3-(2-propan-2-yloxypropoxymethyl)heptane
CID 154279461

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)-2-methylpropanethioamide?
The IUPAC name of 3-(2-ethylhexoxy)-2-methylpropanethioamide (CID 43175349) is 3-(2-ethylhexoxy)-2-methylpropanethioamide.
What is the SMILES notation for 3-(2-ethylhexoxy)-2-methylpropanethioamide?
The canonical SMILES for 3-(2-ethylhexoxy)-2-methylpropanethioamide is CCCCC(CC)COCC(C)C(N)=S.
What is the InChIKey of 3-(2-ethylhexoxy)-2-methylpropanethioamide?
The InChIKey is WSOQOGSEUYEOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-4-6-7-11(5-2)9-14-8-10(3)12(13)15/h10-11H,4-9H2,1-3H3,(H2,13,15).
What are the key properties of 3-(2-ethylhexoxy)-2-methylpropanethioamide?
3-(2-ethylhexoxy)-2-methylpropanethioamide has a molecular weight of 231.40 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)-2-methylpropanethioamide is sourced from PubChem (CID 43175349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).