4-(oxetan-3-yloxy)benzenecarbothioamide

C10H11NO2S — CID 115669739

IUPAC4-(oxetan-3-yloxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OC2COC2)cc1
InChIInChI=1S/C10H11NO2S/c11-10(14)7-1-3-8(4-2-7)13-9-5-12-6-9/h1-4,9H,5-6H2,(H2,11,14)
InChIKeyBQEQJYRBQNVYIM-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.10
Rot. Bonds3

About 4-(oxetan-3-yloxy)benzenecarbothioamide

4-(oxetan-3-yloxy)benzenecarbothioamide (PubChem CID 115669739) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-(oxetan-3-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-(oxetan-3-yloxy)benzenecarbothioamide
PubChem CID115669739
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name4-(oxetan-3-yloxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OC2COC2)cc1
InChIInChI=1S/C10H11NO2S/c11-10(14)7-1-3-8(4-2-7)13-9-5-12-6-9/h1-4,9H,5-6H2,(H2,11,14)
InChIKeyBQEQJYRBQNVYIM-UHFFFAOYSA-N
XLogP1.10
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide
CID 102606351
ethane;4-(oxetan-3-yloxy)aniline
CID 169232472
4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide
CID 63557243
N'-hydroxy-4-(oxolan-3-yloxy)benzenecarboximidamide
CID 76999043
4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide
CID 102606396
4-(oxetan-3-yloxy)benzonitrile
CID 56604390
3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide
CID 107108994
3-(oxan-4-yloxy)benzenecarbothioamide
CID 63936632
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
(E)-N-[(E)-1-[4-(oxetan-3-yloxy)phenyl]ethylideneamino]-1-[4-(oxiran-2-ylmethoxy)phenyl]ethanimine
CID 139468364
N-methyl-1-[4-(oxetan-3-yloxy)phenyl]methanamine
CID 83484226
3-(4-azidophenoxy)oxetane
CID 146635962

Frequently Asked Questions

What is the IUPAC name of 4-(oxetan-3-yloxy)benzenecarbothioamide?
The IUPAC name of 4-(oxetan-3-yloxy)benzenecarbothioamide (CID 115669739) is 4-(oxetan-3-yloxy)benzenecarbothioamide.
What is the SMILES notation for 4-(oxetan-3-yloxy)benzenecarbothioamide?
The canonical SMILES for 4-(oxetan-3-yloxy)benzenecarbothioamide is NC(=S)c1ccc(OC2COC2)cc1.
What is the InChIKey of 4-(oxetan-3-yloxy)benzenecarbothioamide?
The InChIKey is BQEQJYRBQNVYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c11-10(14)7-1-3-8(4-2-7)13-9-5-12-6-9/h1-4,9H,5-6H2,(H2,11,14).
What are the key properties of 4-(oxetan-3-yloxy)benzenecarbothioamide?
4-(oxetan-3-yloxy)benzenecarbothioamide has a molecular weight of 209.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxetan-3-yloxy)benzenecarbothioamide is sourced from PubChem (CID 115669739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).