4-[(2-methylpropan-2-yl)oxy]butanethioamide

C8H17NOS — CID 29002287

IUPAC4-[(2-methylpropan-2-yl)oxy]butanethioamide
SMILESCC(C)(C)OCCCC(N)=S
InChIInChI=1S/C8H17NOS/c1-8(2,3)10-6-4-5-7(9)11/h4-6H2,1-3H3,(H2,9,11)
InChIKeyLRNUPULWVRBUGY-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.87
Rot. Bonds4

About 4-[(2-methylpropan-2-yl)oxy]butanethioamide

4-[(2-methylpropan-2-yl)oxy]butanethioamide (PubChem CID 29002287) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]butanethioamide.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]butanethioamide
PubChem CID29002287
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name4-[(2-methylpropan-2-yl)oxy]butanethioamide
SMILESCC(C)(C)OCCCC(N)=S
InChIInChI=1S/C8H17NOS/c1-8(2,3)10-6-4-5-7(9)11/h4-6H2,1-3H3,(H2,9,11)
InChIKeyLRNUPULWVRBUGY-UHFFFAOYSA-N
XLogP1.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.87
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-methylpropan-2-yl)oxy]butanethioamide?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]butanethioamide (CID 29002287) is 4-[(2-methylpropan-2-yl)oxy]butanethioamide.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]butanethioamide?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]butanethioamide is CC(C)(C)OCCCC(N)=S.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]butanethioamide?
The InChIKey is LRNUPULWVRBUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-8(2,3)10-6-4-5-7(9)11/h4-6H2,1-3H3,(H2,9,11).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]butanethioamide?
4-[(2-methylpropan-2-yl)oxy]butanethioamide has a molecular weight of 175.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]butanethioamide is sourced from PubChem (CID 29002287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).