2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol

C13H18O2S — CID 117349630

IUPAC2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol
SMILESCC1(C)Oc2c(cccc2C(C)(C)CO)S1
InChIInChI=1S/C13H18O2S/c1-12(2,8-14)9-6-5-7-10-11(9)15-13(3,4)16-10/h5-7,14H,8H2,1-4H3
InChIKeyWTLGTMSEHYZIRU-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.18
Rot. Bonds2

About 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol

2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol (PubChem CID 117349630) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol
PubChem CID117349630
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol
SMILESCC1(C)Oc2c(cccc2C(C)(C)CO)S1
InChIInChI=1S/C13H18O2S/c1-12(2,8-14)9-6-5-7-10-11(9)15-13(3,4)16-10/h5-7,14H,8H2,1-4H3
InChIKeyWTLGTMSEHYZIRU-UHFFFAOYSA-N
XLogP3.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol (CID 117349630) is 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol is CC1(C)Oc2c(cccc2C(C)(C)CO)S1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol?
The InChIKey is WTLGTMSEHYZIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-12(2,8-14)9-6-5-7-10-11(9)15-13(3,4)16-10/h5-7,14H,8H2,1-4H3.
What are the key properties of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol?
2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol has a molecular weight of 238.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 117349630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).