4-(4-methylpentoxy)butanethioamide

C10H21NOS — CID 29002366

IUPAC4-(4-methylpentoxy)butanethioamide
SMILESCC(C)CCCOCCCC(N)=S
InChIInChI=1S/C10H21NOS/c1-9(2)5-3-7-12-8-4-6-10(11)13/h9H,3-8H2,1-2H3,(H2,11,13)
InChIKeyGUDYLIAAGGLGOY-UHFFFAOYSA-N
MW203.35 g/mol
LogP2.51
Rot. Bonds8

About 4-(4-methylpentoxy)butanethioamide

4-(4-methylpentoxy)butanethioamide (PubChem CID 29002366) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is 4-(4-methylpentoxy)butanethioamide.

Molecular Properties

Compound Name4-(4-methylpentoxy)butanethioamide
PubChem CID29002366
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name4-(4-methylpentoxy)butanethioamide
SMILESCC(C)CCCOCCCC(N)=S
InChIInChI=1S/C10H21NOS/c1-9(2)5-3-7-12-8-4-6-10(11)13/h9H,3-8H2,1-2H3,(H2,11,13)
InChIKeyGUDYLIAAGGLGOY-UHFFFAOYSA-N
XLogP2.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 52.51
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 4-(4-methylpentoxy)butanethioamide?
The IUPAC name of 4-(4-methylpentoxy)butanethioamide (CID 29002366) is 4-(4-methylpentoxy)butanethioamide.
What is the SMILES notation for 4-(4-methylpentoxy)butanethioamide?
The canonical SMILES for 4-(4-methylpentoxy)butanethioamide is CC(C)CCCOCCCC(N)=S.
What is the InChIKey of 4-(4-methylpentoxy)butanethioamide?
The InChIKey is GUDYLIAAGGLGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c1-9(2)5-3-7-12-8-4-6-10(11)13/h9H,3-8H2,1-2H3,(H2,11,13).
What are the key properties of 4-(4-methylpentoxy)butanethioamide?
4-(4-methylpentoxy)butanethioamide has a molecular weight of 203.35 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentoxy)butanethioamide is sourced from PubChem (CID 29002366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).