4-(2-methylpropoxy)butanethioamide

C8H17NOS — CID 24705305

IUPAC4-(2-methylpropoxy)butanethioamide
SMILESCC(C)COCCCC(N)=S
InChIInChI=1S/C8H17NOS/c1-7(2)6-10-5-3-4-8(9)11/h7H,3-6H2,1-2H3,(H2,9,11)
InChIKeyBKSWSNHQTZCSOB-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.73
Rot. Bonds6

About 4-(2-methylpropoxy)butanethioamide

4-(2-methylpropoxy)butanethioamide (PubChem CID 24705305) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 4-(2-methylpropoxy)butanethioamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)butanethioamide
PubChem CID24705305
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name4-(2-methylpropoxy)butanethioamide
SMILESCC(C)COCCCC(N)=S
InChIInChI=1S/C8H17NOS/c1-7(2)6-10-5-3-4-8(9)11/h7H,3-6H2,1-2H3,(H2,9,11)
InChIKeyBKSWSNHQTZCSOB-UHFFFAOYSA-N
XLogP1.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-Methoxybutanethioamide
CID 24702091
4-Ethoxybutanethioamide
CID 24703544
4-(3-Methylbutoxy)butanethioamide
CID 24691929
3-(3-Methylbutoxy)propanethioamide
CID 24695368
4-(4-Methylpentan-2-yloxy)butanethioamide
CID 24698128
4-(2-Ethoxyethoxy)butanethioamide
CID 24701911
4-(Cyclopropylmethoxy)butanethioamide
CID 28414060
4-(2-Butoxyethoxy)butanethioamide
CID 29002192
4-[(2-Methylpropan-2-yl)oxy]butanethioamide
CID 29002287
4-(4-Methylpentoxy)butanethioamide
CID 29002366
4-(2-Methylbutan-2-yloxy)butanethioamide
CID 29002407
2-Methyl-3-(3-methylbutoxy)propanethioamide
CID 43175234

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)butanethioamide?
The IUPAC name of 4-(2-methylpropoxy)butanethioamide (CID 24705305) is 4-(2-methylpropoxy)butanethioamide.
What is the SMILES notation for 4-(2-methylpropoxy)butanethioamide?
The canonical SMILES for 4-(2-methylpropoxy)butanethioamide is CC(C)COCCCC(N)=S.
What is the InChIKey of 4-(2-methylpropoxy)butanethioamide?
The InChIKey is BKSWSNHQTZCSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-7(2)6-10-5-3-4-8(9)11/h7H,3-6H2,1-2H3,(H2,9,11).
What are the key properties of 4-(2-methylpropoxy)butanethioamide?
4-(2-methylpropoxy)butanethioamide has a molecular weight of 175.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)butanethioamide is sourced from PubChem (CID 24705305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).