4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol

C9H14O2S — CID 87414951

IUPAC4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol
SMILESCC(S)CC1=CC(O)C(O)C=C1
InChIInChI=1S/C9H14O2S/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5-6,8-12H,4H2,1H3
InChIKeyJUJSNFOHQCXAIF-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.91
Rot. Bonds2

About 4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol

4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 87414951) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol
PubChem CID87414951
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol
SMILESCC(S)CC1=CC(O)C(O)C=C1
InChIInChI=1S/C9H14O2S/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5-6,8-12H,4H2,1H3
InChIKeyJUJSNFOHQCXAIF-UHFFFAOYSA-N
XLogP0.91
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol (CID 87414951) is 4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol is CC(S)CC1=CC(O)C(O)C=C1.
What is the InChIKey of 4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is JUJSNFOHQCXAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5-6,8-12H,4H2,1H3.
What are the key properties of 4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol?
4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 186.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 87414951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).