5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol

C11H18O2S — CID 122493496

IUPAC5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol
SMILESCC(C)=CCC1C(O)C=CC(O)C1S
InChIInChI=1S/C11H18O2S/c1-7(2)3-4-8-9(12)5-6-10(13)11(8)14/h3,5-6,8-14H,4H2,1-2H3
InChIKeyQQVGSOQNVUEHTI-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.55
Rot. Bonds2

About 5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol

5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol (PubChem CID 122493496) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol
PubChem CID122493496
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol
SMILESCC(C)=CCC1C(O)C=CC(O)C1S
InChIInChI=1S/C11H18O2S/c1-7(2)3-4-8-9(12)5-6-10(13)11(8)14/h3,5-6,8-14H,4H2,1-2H3
InChIKeyQQVGSOQNVUEHTI-UHFFFAOYSA-N
XLogP1.55
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol?
The IUPAC name of 5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol (CID 122493496) is 5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for 5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol?
The canonical SMILES for 5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol is CC(C)=CCC1C(O)C=CC(O)C1S.
What is the InChIKey of 5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol?
The InChIKey is QQVGSOQNVUEHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-7(2)3-4-8-9(12)5-6-10(13)11(8)14/h3,5-6,8-14H,4H2,1-2H3.
What are the key properties of 5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol?
5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol has a molecular weight of 214.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 122493496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).