11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene

C20H34O2S2 — CID 162744614

IUPAC11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene
SMILESSOCCCOCCCCCCCCCCCSc1ccccc1
InChIInChI=1S/C20H34O2S2/c23-22-18-13-17-21-16-11-6-4-2-1-3-5-7-12-19-24-20-14-9-8-10-15-20/h8-10,14-15,23H,1-7,11-13,16-19H2
InChIKeyZGQBGNXMKNTIDF-UHFFFAOYSA-N
MW370.62 g/mol
LogP6.56
Rot. Bonds17

About 11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene

11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene (PubChem CID 162744614) has the molecular formula C20H34O2S2 and a molecular weight of 370.62 g/mol. Its IUPAC name is 11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene.

Molecular Properties

Compound Name11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene
PubChem CID162744614
Molecular FormulaC20H34O2S2
Molecular Weight370.62 g/mol
Exact Mass370.20
IUPAC Name11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene
SMILESSOCCCOCCCCCCCCCCCSc1ccccc1
InChIInChI=1S/C20H34O2S2/c23-22-18-13-17-21-16-11-6-4-2-1-3-5-7-12-19-24-20-14-9-8-10-15-20/h8-10,14-15,23H,1-7,11-13,16-19H2
InChIKeyZGQBGNXMKNTIDF-UHFFFAOYSA-N
XLogP6.56
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene?
The IUPAC name of 11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene (CID 162744614) is 11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene.
What is the SMILES notation for 11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene?
The canonical SMILES for 11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene is SOCCCOCCCCCCCCCCCSc1ccccc1.
What is the InChIKey of 11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene?
The InChIKey is ZGQBGNXMKNTIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2S2/c23-22-18-13-17-21-16-11-6-4-2-1-3-5-7-12-19-24-20-14-9-8-10-15-20/h8-10,14-15,23H,1-7,11-13,16-19H2.
What are the key properties of 11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene?
11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene has a molecular weight of 370.62 g/mol, XLogP of 6.56, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene is sourced from PubChem (CID 162744614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).