(7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol

C8H12O2S2 — CID 71413843

IUPAC(7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol
SMILESOCC1=C[C@H](O)CC12SCCS2
InChIInChI=1S/C8H12O2S2/c9-5-6-3-7(10)4-8(6)11-1-2-12-8/h3,7,9-10H,1-2,4-5H2/t7-/m0/s1
InChIKeyMWBMLDNZOTUTTJ-ZETCQYMHSA-N
MW204.32 g/mol
LogP0.85
Rot. Bonds1

About (7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol

(7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol (PubChem CID 71413843) has the molecular formula C8H12O2S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol.

Molecular Properties

Compound Name(7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol
PubChem CID71413843
Molecular FormulaC8H12O2S2
Molecular Weight204.32 g/mol
Exact Mass204.03
IUPAC Name(7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol
SMILESOCC1=C[C@H](O)CC12SCCS2
InChIInChI=1S/C8H12O2S2/c9-5-6-3-7(10)4-8(6)11-1-2-12-8/h3,7,9-10H,1-2,4-5H2/t7-/m0/s1
InChIKeyMWBMLDNZOTUTTJ-ZETCQYMHSA-N
XLogP0.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol?
The IUPAC name of (7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol (CID 71413843) is (7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol.
What is the SMILES notation for (7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol?
The canonical SMILES for (7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol is OCC1=C[C@H](O)CC12SCCS2.
What is the InChIKey of (7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol?
The InChIKey is MWBMLDNZOTUTTJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12O2S2/c9-5-6-3-7(10)4-8(6)11-1-2-12-8/h3,7,9-10H,1-2,4-5H2/t7-/m0/s1.
What are the key properties of (7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol?
(7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol has a molecular weight of 204.32 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-9-(hydroxymethyl)-1,4-dithiaspiro[4.4]non-8-en-7-ol is sourced from PubChem (CID 71413843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).