2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide

C11H13NO2S — CID 102606351

IUPAC2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide
SMILESCc1cc(OC2COC2)ccc1C(N)=S
InChIInChI=1S/C11H13NO2S/c1-7-4-8(14-9-5-13-6-9)2-3-10(7)11(12)15/h2-4,9H,5-6H2,1H3,(H2,12,15)
InChIKeyDHRHGQVBSIFKGL-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.41
Rot. Bonds3

About 2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide

2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide (PubChem CID 102606351) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide
PubChem CID102606351
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide
SMILESCc1cc(OC2COC2)ccc1C(N)=S
InChIInChI=1S/C11H13NO2S/c1-7-4-8(14-9-5-13-6-9)2-3-10(7)11(12)15/h2-4,9H,5-6H2,1H3,(H2,12,15)
InChIKeyDHRHGQVBSIFKGL-UHFFFAOYSA-N
XLogP1.41
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide (CID 102606351) is 2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide is Cc1cc(OC2COC2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide?
The InChIKey is DHRHGQVBSIFKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7-4-8(14-9-5-13-6-9)2-3-10(7)11(12)15/h2-4,9H,5-6H2,1H3,(H2,12,15).
What are the key properties of 2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide?
2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide has a molecular weight of 223.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide is sourced from PubChem (CID 102606351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).