4-(2-methylbutan-2-yloxy)butanethioamide

C9H19NOS — CID 29002407

IUPAC4-(2-methylbutan-2-yloxy)butanethioamide
SMILESCCC(C)(C)OCCCC(N)=S
InChIInChI=1S/C9H19NOS/c1-4-9(2,3)11-7-5-6-8(10)12/h4-7H2,1-3H3,(H2,10,12)
InChIKeyLMGCURZMVXETDZ-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.26
Rot. Bonds6

About 4-(2-methylbutan-2-yloxy)butanethioamide

4-(2-methylbutan-2-yloxy)butanethioamide (PubChem CID 29002407) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yloxy)butanethioamide.

Molecular Properties

Compound Name4-(2-methylbutan-2-yloxy)butanethioamide
PubChem CID29002407
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name4-(2-methylbutan-2-yloxy)butanethioamide
SMILESCCC(C)(C)OCCCC(N)=S
InChIInChI=1S/C9H19NOS/c1-4-9(2,3)11-7-5-6-8(10)12/h4-7H2,1-3H3,(H2,10,12)
InChIKeyLMGCURZMVXETDZ-UHFFFAOYSA-N
XLogP2.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.26
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-(2-methylbutan-2-yloxy)butanethioamide?
The IUPAC name of 4-(2-methylbutan-2-yloxy)butanethioamide (CID 29002407) is 4-(2-methylbutan-2-yloxy)butanethioamide.
What is the SMILES notation for 4-(2-methylbutan-2-yloxy)butanethioamide?
The canonical SMILES for 4-(2-methylbutan-2-yloxy)butanethioamide is CCC(C)(C)OCCCC(N)=S.
What is the InChIKey of 4-(2-methylbutan-2-yloxy)butanethioamide?
The InChIKey is LMGCURZMVXETDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-9(2,3)11-7-5-6-8(10)12/h4-7H2,1-3H3,(H2,10,12).
What are the key properties of 4-(2-methylbutan-2-yloxy)butanethioamide?
4-(2-methylbutan-2-yloxy)butanethioamide has a molecular weight of 189.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yloxy)butanethioamide is sourced from PubChem (CID 29002407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).