4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide

C12H15NO4S2 — CID 102606396

IUPAC4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)CCOC2COC2)cc1
InChIInChI=1S/C12H15NO4S2/c13-12(18)9-1-3-11(4-2-9)19(14,15)6-5-17-10-7-16-8-10/h1-4,10H,5-8H2,(H2,13,18)
InChIKeyJTRYQSFCCSDGPL-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.51
Rot. Bonds6

About 4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide

4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide (PubChem CID 102606396) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide
PubChem CID102606396
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)CCOC2COC2)cc1
InChIInChI=1S/C12H15NO4S2/c13-12(18)9-1-3-11(4-2-9)19(14,15)6-5-17-10-7-16-8-10/h1-4,10H,5-8H2,(H2,13,18)
InChIKeyJTRYQSFCCSDGPL-UHFFFAOYSA-N
XLogP0.51
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide?
The IUPAC name of 4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide (CID 102606396) is 4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)CCOC2COC2)cc1.
What is the InChIKey of 4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide?
The InChIKey is JTRYQSFCCSDGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c13-12(18)9-1-3-11(4-2-9)19(14,15)6-5-17-10-7-16-8-10/h1-4,10H,5-8H2,(H2,13,18).
What are the key properties of 4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide?
4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide has a molecular weight of 301.39 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide is sourced from PubChem (CID 102606396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).