2-(3-methoxy-3-methylbutoxy)ethanethioamide

C8H17NO2S — CID 106665735

IUPAC2-(3-methoxy-3-methylbutoxy)ethanethioamide
SMILESCOC(C)(C)CCOCC(N)=S
InChIInChI=1S/C8H17NO2S/c1-8(2,10-3)4-5-11-6-7(9)12/h4-6H2,1-3H3,(H2,9,12)
InChIKeyQEXXKPPYQIFONM-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.10
Rot. Bonds6

About 2-(3-methoxy-3-methylbutoxy)ethanethioamide

2-(3-methoxy-3-methylbutoxy)ethanethioamide (PubChem CID 106665735) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutoxy)ethanethioamide.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutoxy)ethanethioamide
PubChem CID106665735
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-(3-methoxy-3-methylbutoxy)ethanethioamide
SMILESCOC(C)(C)CCOCC(N)=S
InChIInChI=1S/C8H17NO2S/c1-8(2,10-3)4-5-11-6-7(9)12/h4-6H2,1-3H3,(H2,9,12)
InChIKeyQEXXKPPYQIFONM-UHFFFAOYSA-N
XLogP1.10
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-2-(3-methoxy-3-methylbutoxy)ethanimidamide
CID 106665827
2-(3,3,3-trifluoropropoxy)ethanethioamide
CID 82956456
4-methoxy-4-methylpentanethioamide
CID 103033672
1-(3-methoxy-3-methylbutoxy)-2,3-dimethylbut-2-ene
CID 134299988
1-(3-methoxy-3-methylbutoxy)-2-methylpropan-2-amine
CID 103034474
3-(3-methoxy-3-methylbutoxy)propan-1-amine
CID 103034470
3-(3-methoxy-3-methylbutoxy)-2,2-dimethylpropan-1-amine
CID 106668062
3-methoxy-3-methylbutanethioamide
CID 123631110
4-(3-methoxy-3-methylbutoxy)butan-2-one
CID 58421309
2-(2-propoxyethoxy)ethanethioamide
CID 63686022
2-butoxyethanethioamide
CID 43267695
2-hydroxy-3-(3-methoxy-3-methylbutoxy)-2-methylpropanoic acid
CID 106664715

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutoxy)ethanethioamide?
The IUPAC name of 2-(3-methoxy-3-methylbutoxy)ethanethioamide (CID 106665735) is 2-(3-methoxy-3-methylbutoxy)ethanethioamide.
What is the SMILES notation for 2-(3-methoxy-3-methylbutoxy)ethanethioamide?
The canonical SMILES for 2-(3-methoxy-3-methylbutoxy)ethanethioamide is COC(C)(C)CCOCC(N)=S.
What is the InChIKey of 2-(3-methoxy-3-methylbutoxy)ethanethioamide?
The InChIKey is QEXXKPPYQIFONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2,10-3)4-5-11-6-7(9)12/h4-6H2,1-3H3,(H2,9,12).
What are the key properties of 2-(3-methoxy-3-methylbutoxy)ethanethioamide?
2-(3-methoxy-3-methylbutoxy)ethanethioamide has a molecular weight of 191.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutoxy)ethanethioamide is sourced from PubChem (CID 106665735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).