3-(3-methylbutoxy)propanethioamide

C8H17NOS — CID 24695368

IUPAC3-(3-methylbutoxy)propanethioamide
SMILESCC(C)CCOCCC(N)=S
InChIInChI=1S/C8H17NOS/c1-7(2)3-5-10-6-4-8(9)11/h7H,3-6H2,1-2H3,(H2,9,11)
InChIKeyGAPNLZHKAMDRJB-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.73
Rot. Bonds6

About 3-(3-methylbutoxy)propanethioamide

3-(3-methylbutoxy)propanethioamide (PubChem CID 24695368) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-(3-methylbutoxy)propanethioamide.

Molecular Properties

Compound Name3-(3-methylbutoxy)propanethioamide
PubChem CID24695368
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-(3-methylbutoxy)propanethioamide
SMILESCC(C)CCOCCC(N)=S
InChIInChI=1S/C8H17NOS/c1-7(2)3-5-10-6-4-8(9)11/h7H,3-6H2,1-2H3,(H2,9,11)
InChIKeyGAPNLZHKAMDRJB-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)propanethioamide?
The IUPAC name of 3-(3-methylbutoxy)propanethioamide (CID 24695368) is 3-(3-methylbutoxy)propanethioamide.
What is the SMILES notation for 3-(3-methylbutoxy)propanethioamide?
The canonical SMILES for 3-(3-methylbutoxy)propanethioamide is CC(C)CCOCCC(N)=S.
What is the InChIKey of 3-(3-methylbutoxy)propanethioamide?
The InChIKey is GAPNLZHKAMDRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-7(2)3-5-10-6-4-8(9)11/h7H,3-6H2,1-2H3,(H2,9,11).
What are the key properties of 3-(3-methylbutoxy)propanethioamide?
3-(3-methylbutoxy)propanethioamide 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 3-(3-methylbutoxy)propanethioamide is sourced from PubChem (CID 24695368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).