N-(2-methoxyethyl)butanethioamide

C7H15NOS — CID 91285076

IUPACN-(2-methoxyethyl)butanethioamide
SMILESCCCC(=S)NCCOC
InChIInChI=1S/C7H15NOS/c1-3-4-7(10)8-5-6-9-2/h3-6H2,1-2H3,(H,8,10)
InChIKeyJPTPRXXYHYOVSK-UHFFFAOYSA-N
MW161.27 g/mol
LogP1.35
Rot. Bonds5

About N-(2-methoxyethyl)butanethioamide

N-(2-methoxyethyl)butanethioamide (PubChem CID 91285076) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is N-(2-methoxyethyl)butanethioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)butanethioamide
PubChem CID91285076
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC NameN-(2-methoxyethyl)butanethioamide
SMILESCCCC(=S)NCCOC
InChIInChI=1S/C7H15NOS/c1-3-4-7(10)8-5-6-9-2/h3-6H2,1-2H3,(H,8,10)
InChIKeyJPTPRXXYHYOVSK-UHFFFAOYSA-N
XLogP1.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 51.35
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 N-(2-methoxyethyl)butanethioamide?
The IUPAC name of N-(2-methoxyethyl)butanethioamide (CID 91285076) is N-(2-methoxyethyl)butanethioamide.
What is the SMILES notation for N-(2-methoxyethyl)butanethioamide?
The canonical SMILES for N-(2-methoxyethyl)butanethioamide is CCCC(=S)NCCOC.
What is the InChIKey of N-(2-methoxyethyl)butanethioamide?
The InChIKey is JPTPRXXYHYOVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-3-4-7(10)8-5-6-9-2/h3-6H2,1-2H3,(H,8,10).
What are the key properties of N-(2-methoxyethyl)butanethioamide?
N-(2-methoxyethyl)butanethioamide has a molecular weight of 161.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)butanethioamide is sourced from PubChem (CID 91285076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).