3-[(2-methylpropan-2-yl)oxy]phenoxathiine

C16H16O2S — CID 18687734

IUPAC3-[(2-methylpropan-2-yl)oxy]phenoxathiine
SMILESCC(C)(C)Oc1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C16H16O2S/c1-16(2,3)18-11-8-9-15-13(10-11)17-12-6-4-5-7-14(12)19-15/h4-10H,1-3H3
InChIKeyLNCSDFMMNAOABM-UHFFFAOYSA-N
MW272.37 g/mol
LogP5.12
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxy]phenoxathiine

3-[(2-methylpropan-2-yl)oxy]phenoxathiine (PubChem CID 18687734) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]phenoxathiine.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]phenoxathiine
PubChem CID18687734
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name3-[(2-methylpropan-2-yl)oxy]phenoxathiine
SMILESCC(C)(C)Oc1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C16H16O2S/c1-16(2,3)18-11-8-9-15-13(10-11)17-12-6-4-5-7-14(12)19-15/h4-10H,1-3H3
InChIKeyLNCSDFMMNAOABM-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2-methylpropan-2-yl)oxy]phenoxathiine 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

Phenoxathiin
CID 9217
Cx-157
CID 18687754
1-Methoxyphenoxathiine 10,10-dioxide
CID 44307402
10,10-Dioxophenoxathiin-1-ol
CID 44307411
1-Ethoxyphenoxathiine 10,10-dioxide
CID 10564394
(10,10-Dioxophenoxathiin-1-yl) acetate
CID 10684898
1,3,5-Trimethoxy-2-(phenylsulfanyl)benzene
CID 12722989
2-Fluoro-3-propan-2-yloxyphenoxathiine
CID 10754925
2-(4-Fluorophenyl)sulfanyl-1,3,5-trimethoxybenzene
CID 49780299
Difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
CID 146170229
1-Fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
CID 164680384
Fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
CID 164680502

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]phenoxathiine?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]phenoxathiine (CID 18687734) is 3-[(2-methylpropan-2-yl)oxy]phenoxathiine.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]phenoxathiine?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]phenoxathiine is CC(C)(C)Oc1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]phenoxathiine?
The InChIKey is LNCSDFMMNAOABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-16(2,3)18-11-8-9-15-13(10-11)17-12-6-4-5-7-14(12)19-15/h4-10H,1-3H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]phenoxathiine?
3-[(2-methylpropan-2-yl)oxy]phenoxathiine has a molecular weight of 272.37 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]phenoxathiine is sourced from PubChem (CID 18687734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).