3-butoxy-2-methylpropanethioamide

C8H17NOS — CID 43267693

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

About 3-butoxy-2-methylpropanethioamide

3-butoxy-2-methylpropanethioamide (PubChem CID 43267693) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-butoxy-2-methylpropanethioamide.

Molecular Properties

Compound Name3-butoxy-2-methylpropanethioamide
PubChem CID43267693
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-butoxy-2-methylpropanethioamide
SMILESCCCCOCC(C)C(N)=S
InChIInChI=1S/C8H17NOS/c1-3-4-5-10-6-7(2)8(9)11/h7H,3-6H2,1-2H3,(H2,9,11)
InChIKeyYXNDLTIVJGETGH-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-butoxy-2-methylpropanethioamide?
The IUPAC name of 3-butoxy-2-methylpropanethioamide (CID 43267693) is 3-butoxy-2-methylpropanethioamide.
What is the SMILES notation for 3-butoxy-2-methylpropanethioamide?
The canonical SMILES for 3-butoxy-2-methylpropanethioamide is CCCCOCC(C)C(N)=S.
What is the InChIKey of 3-butoxy-2-methylpropanethioamide?
The InChIKey is YXNDLTIVJGETGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-3-4-5-10-6-7(2)8(9)11/h7H,3-6H2,1-2H3,(H2,9,11).
What are the key properties of 3-butoxy-2-methylpropanethioamide?
3-butoxy-2-methylpropanethioamide 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-butoxy-2-methylpropanethioamide is sourced from PubChem (CID 43267693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).