2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one

C17H25NO4S — CID 167749491

IUPAC2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one
SMILESCC(C)(C)c1cccc(OCCCN2C(=O)CCCS2(=O)=O)c1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)14-7-4-8-15(13-14)22-11-6-10-18-16(19)9-5-12-23(18,20)21/h4,7-8,13H,5-6,9-12H2,1-3H3
InChIKeyYISWXBOPEZHWMF-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.71
Rot. Bonds5

About 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one

2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one (PubChem CID 167749491) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one
PubChem CID167749491
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one
SMILESCC(C)(C)c1cccc(OCCCN2C(=O)CCCS2(=O)=O)c1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)14-7-4-8-15(13-14)22-11-6-10-18-16(19)9-5-12-23(18,20)21/h4,7-8,13H,5-6,9-12H2,1-3H3
InChIKeyYISWXBOPEZHWMF-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-one
CID 59174585
2-[2-(3-fluorophenoxy)ethyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 94697860
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine
CID 135165094
[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 20619549
1-[3-(3-aminophenoxy)propyl]pyrrolidin-2-one
CID 43365688
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline
CID 43619907
1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94686427
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889
2-(3-tert-butylphenoxy)ethyl acetate
CID 20619578

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one?
The IUPAC name of 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one (CID 167749491) is 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one?
The canonical SMILES for 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one is CC(C)(C)c1cccc(OCCCN2C(=O)CCCS2(=O)=O)c1.
What is the InChIKey of 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one?
The InChIKey is YISWXBOPEZHWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,3)14-7-4-8-15(13-14)22-11-6-10-18-16(19)9-5-12-23(18,20)21/h4,7-8,13H,5-6,9-12H2,1-3H3.
What are the key properties of 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one?
2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one has a molecular weight of 339.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-tert-butylphenoxy)propyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 167749491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).