1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol

C7H12O3S — CID 21276500

IUPAC1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol
SMILESOCC1SCCC12OCCO2
InChIInChI=1S/C7H12O3S/c8-5-6-7(1-4-11-6)9-2-3-10-7/h6,8H,1-5H2
InChIKeyDZNCABQEPQBACV-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.23
Rot. Bonds1

About 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol

1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol (PubChem CID 21276500) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol.

Molecular Properties

Compound Name1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol
PubChem CID21276500
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol
SMILESOCC1SCCC12OCCO2
InChIInChI=1S/C7H12O3S/c8-5-6-7(1-4-11-6)9-2-3-10-7/h6,8H,1-5H2
InChIKeyDZNCABQEPQBACV-UHFFFAOYSA-N
XLogP0.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol 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 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol?
The IUPAC name of 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol (CID 21276500) is 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol.
What is the SMILES notation for 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol?
The canonical SMILES for 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol is OCC1SCCC12OCCO2.
What is the InChIKey of 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol?
The InChIKey is DZNCABQEPQBACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-5-6-7(1-4-11-6)9-2-3-10-7/h6,8H,1-5H2.
What are the key properties of 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol?
1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol has a molecular weight of 176.24 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol is sourced from PubChem (CID 21276500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).