2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol

C12H18O2S2 — CID 168932585

IUPAC2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol
SMILESOc1cc(CCCS)ccc1OCCCS
InChIInChI=1S/C12H18O2S2/c13-11-9-10(3-1-7-15)4-5-12(11)14-6-2-8-16/h4-5,9,13,15-16H,1-3,6-8H2
InChIKeySKKKXJOSXFLRHI-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.95
Rot. Bonds7

About 2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol

2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol (PubChem CID 168932585) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol.

Molecular Properties

Compound Name2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol
PubChem CID168932585
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol
SMILESOc1cc(CCCS)ccc1OCCCS
InChIInChI=1S/C12H18O2S2/c13-11-9-10(3-1-7-15)4-5-12(11)14-6-2-8-16/h4-5,9,13,15-16H,1-3,6-8H2
InChIKeySKKKXJOSXFLRHI-UHFFFAOYSA-N
XLogP2.95
TPSA29.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol?
The IUPAC name of 2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol (CID 168932585) is 2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol.
What is the SMILES notation for 2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol?
The canonical SMILES for 2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol is Oc1cc(CCCS)ccc1OCCCS.
What is the InChIKey of 2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol?
The InChIKey is SKKKXJOSXFLRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S2/c13-11-9-10(3-1-7-15)4-5-12(11)14-6-2-8-16/h4-5,9,13,15-16H,1-3,6-8H2.
What are the key properties of 2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol?
2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol has a molecular weight of 258.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylpropoxy)-5-(3-sulfanylpropyl)phenol is sourced from PubChem (CID 168932585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).