3-(4-methylpentan-2-yloxy)propanethioamide

C9H19NOS — CID 24706134

IUPAC3-(4-methylpentan-2-yloxy)propanethioamide
SMILESCC(C)CC(C)OCCC(N)=S
InChIInChI=1S/C9H19NOS/c1-7(2)6-8(3)11-5-4-9(10)12/h7-8H,4-6H2,1-3H3,(H2,10,12)
InChIKeyMLGCCBWVBJEHPI-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.11
Rot. Bonds6

About 3-(4-methylpentan-2-yloxy)propanethioamide

3-(4-methylpentan-2-yloxy)propanethioamide (PubChem CID 24706134) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3-(4-methylpentan-2-yloxy)propanethioamide.

Molecular Properties

Compound Name3-(4-methylpentan-2-yloxy)propanethioamide
PubChem CID24706134
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3-(4-methylpentan-2-yloxy)propanethioamide
SMILESCC(C)CC(C)OCCC(N)=S
InChIInChI=1S/C9H19NOS/c1-7(2)6-8(3)11-5-4-9(10)12/h7-8H,4-6H2,1-3H3,(H2,10,12)
InChIKeyMLGCCBWVBJEHPI-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentan-2-yloxy)propanethioamide?
The IUPAC name of 3-(4-methylpentan-2-yloxy)propanethioamide (CID 24706134) is 3-(4-methylpentan-2-yloxy)propanethioamide.
What is the SMILES notation for 3-(4-methylpentan-2-yloxy)propanethioamide?
The canonical SMILES for 3-(4-methylpentan-2-yloxy)propanethioamide is CC(C)CC(C)OCCC(N)=S.
What is the InChIKey of 3-(4-methylpentan-2-yloxy)propanethioamide?
The InChIKey is MLGCCBWVBJEHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-7(2)6-8(3)11-5-4-9(10)12/h7-8H,4-6H2,1-3H3,(H2,10,12).
What are the key properties of 3-(4-methylpentan-2-yloxy)propanethioamide?
3-(4-methylpentan-2-yloxy)propanethioamide has a molecular weight of 189.32 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentan-2-yloxy)propanethioamide is sourced from PubChem (CID 24706134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).