3-(2-methylpropoxy)butanethioamide

C8H17NOS — CID 114995291

IUPAC3-(2-methylpropoxy)butanethioamide
SMILESCC(C)COC(C)CC(N)=S
InChIInChI=1S/C8H17NOS/c1-6(2)5-10-7(3)4-8(9)11/h6-7H,4-5H2,1-3H3,(H2,9,11)
InChIKeyBSHXOYUGNUWHQM-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.72
Rot. Bonds5

About 3-(2-methylpropoxy)butanethioamide

3-(2-methylpropoxy)butanethioamide (PubChem CID 114995291) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-(2-methylpropoxy)butanethioamide.

Molecular Properties

Compound Name3-(2-methylpropoxy)butanethioamide
PubChem CID114995291
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-(2-methylpropoxy)butanethioamide
SMILESCC(C)COC(C)CC(N)=S
InChIInChI=1S/C8H17NOS/c1-6(2)5-10-7(3)4-8(9)11/h6-7H,4-5H2,1-3H3,(H2,9,11)
InChIKeyBSHXOYUGNUWHQM-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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

3,3,3-Trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide
CID 103369173
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanethioamide
CID 58559531
3-Ethoxybutanethioamide
CID 17806754
3-Isopropoxypropanethioamide
CID 24689767
3-(3-Methylbutoxy)propanethioamide
CID 24695368
3-(2-Methylpropoxy)propanethioamide
CID 24697367
4-(4-Methylpentan-2-yloxy)butanethioamide
CID 24698128
4-(2-Methylpropoxy)butanethioamide
CID 24705305
3-(4-Methylpentan-2-yloxy)propanethioamide
CID 24706134
3-(2-Methylbutan-2-yloxy)propanethioamide
CID 29002399
3-Ethoxy-2-methylpropanethioamide
CID 43175216
3-(2-Methylpropoxy)pentanethioamide
CID 43175228

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)butanethioamide?
The IUPAC name of 3-(2-methylpropoxy)butanethioamide (CID 114995291) is 3-(2-methylpropoxy)butanethioamide.
What is the SMILES notation for 3-(2-methylpropoxy)butanethioamide?
The canonical SMILES for 3-(2-methylpropoxy)butanethioamide is CC(C)COC(C)CC(N)=S.
What is the InChIKey of 3-(2-methylpropoxy)butanethioamide?
The InChIKey is BSHXOYUGNUWHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-6(2)5-10-7(3)4-8(9)11/h6-7H,4-5H2,1-3H3,(H2,9,11).
What are the key properties of 3-(2-methylpropoxy)butanethioamide?
3-(2-methylpropoxy)butanethioamide has a molecular weight of 175.30 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)butanethioamide is sourced from PubChem (CID 114995291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).