3-(2-methylbutan-2-yloxy)propanethioamide

C8H17NOS — CID 29002399

IUPAC3-(2-methylbutan-2-yloxy)propanethioamide
SMILESCCC(C)(C)OCCC(N)=S
InChIInChI=1S/C8H17NOS/c1-4-8(2,3)10-6-5-7(9)11/h4-6H2,1-3H3,(H2,9,11)
InChIKeyXKTCSGCOXCBQII-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.87
Rot. Bonds5

About 3-(2-methylbutan-2-yloxy)propanethioamide

3-(2-methylbutan-2-yloxy)propanethioamide (PubChem CID 29002399) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-(2-methylbutan-2-yloxy)propanethioamide.

Molecular Properties

Compound Name3-(2-methylbutan-2-yloxy)propanethioamide
PubChem CID29002399
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-(2-methylbutan-2-yloxy)propanethioamide
SMILESCCC(C)(C)OCCC(N)=S
InChIInChI=1S/C8H17NOS/c1-4-8(2,3)10-6-5-7(9)11/h4-6H2,1-3H3,(H2,9,11)
InChIKeyXKTCSGCOXCBQII-UHFFFAOYSA-N
XLogP1.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutan-2-yloxy)propanethioamide?
The IUPAC name of 3-(2-methylbutan-2-yloxy)propanethioamide (CID 29002399) is 3-(2-methylbutan-2-yloxy)propanethioamide.
What is the SMILES notation for 3-(2-methylbutan-2-yloxy)propanethioamide?
The canonical SMILES for 3-(2-methylbutan-2-yloxy)propanethioamide is CCC(C)(C)OCCC(N)=S.
What is the InChIKey of 3-(2-methylbutan-2-yloxy)propanethioamide?
The InChIKey is XKTCSGCOXCBQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-4-8(2,3)10-6-5-7(9)11/h4-6H2,1-3H3,(H2,9,11).
What are the key properties of 3-(2-methylbutan-2-yloxy)propanethioamide?
3-(2-methylbutan-2-yloxy)propanethioamide has a molecular weight of 175.30 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-yloxy)propanethioamide is sourced from PubChem (CID 29002399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).