2-(oxan-2-yl)butanethioamide

C9H17NOS — CID 139789289

IUPAC2-(oxan-2-yl)butanethioamide
SMILESCCC(C(N)=S)C1CCCCO1
InChIInChI=1S/C9H17NOS/c1-2-7(9(10)12)8-5-3-4-6-11-8/h7-8H,2-6H2,1H3,(H2,10,12)
InChIKeyRCVDYOVTXSNIAI-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.87
Rot. Bonds3

About 2-(oxan-2-yl)butanethioamide

2-(oxan-2-yl)butanethioamide (PubChem CID 139789289) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-(oxan-2-yl)butanethioamide.

Molecular Properties

Compound Name2-(oxan-2-yl)butanethioamide
PubChem CID139789289
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name2-(oxan-2-yl)butanethioamide
SMILESCCC(C(N)=S)C1CCCCO1
InChIInChI=1S/C9H17NOS/c1-2-7(9(10)12)8-5-3-4-6-11-8/h7-8H,2-6H2,1H3,(H2,10,12)
InChIKeyRCVDYOVTXSNIAI-UHFFFAOYSA-N
XLogP1.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.87
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 2-(oxan-2-yl)butanethioamide?
The IUPAC name of 2-(oxan-2-yl)butanethioamide (CID 139789289) is 2-(oxan-2-yl)butanethioamide.
What is the SMILES notation for 2-(oxan-2-yl)butanethioamide?
The canonical SMILES for 2-(oxan-2-yl)butanethioamide is CCC(C(N)=S)C1CCCCO1.
What is the InChIKey of 2-(oxan-2-yl)butanethioamide?
The InChIKey is RCVDYOVTXSNIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-2-7(9(10)12)8-5-3-4-6-11-8/h7-8H,2-6H2,1H3,(H2,10,12).
What are the key properties of 2-(oxan-2-yl)butanethioamide?
2-(oxan-2-yl)butanethioamide has a molecular weight of 187.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)butanethioamide is sourced from PubChem (CID 139789289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).