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

C12H14O2S — CID 117318590

IUPAC1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol
SMILESCC1(C)Oc2c(cccc2C2(O)CC2)S1
InChIInChI=1S/C12H14O2S/c1-11(2)14-10-8(12(13)6-7-12)4-3-5-9(10)15-11/h3-5,13H,6-7H2,1-2H3
InChIKeyUDRAISDQWPXCHM-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.89
Rot. Bonds1

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

1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol (PubChem CID 117318590) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol
PubChem CID117318590
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol
SMILESCC1(C)Oc2c(cccc2C2(O)CC2)S1
InChIInChI=1S/C12H14O2S/c1-11(2)14-10-8(12(13)6-7-12)4-3-5-9(10)15-11/h3-5,13H,6-7H2,1-2H3
InChIKeyUDRAISDQWPXCHM-UHFFFAOYSA-N
XLogP2.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol?
The IUPAC name of 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol (CID 117318590) is 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol?
The canonical SMILES for 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol is CC1(C)Oc2c(cccc2C2(O)CC2)S1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol?
The InChIKey is UDRAISDQWPXCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-11(2)14-10-8(12(13)6-7-12)4-3-5-9(10)15-11/h3-5,13H,6-7H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol?
1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol has a molecular weight of 222.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol is sourced from PubChem (CID 117318590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).