5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol

C16H26OS2 — CID 147977674

IUPAC5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol
SMILESSCCCCCOc1ccccc1CCCCCS
InChIInChI=1S/C16H26OS2/c18-13-7-1-3-9-15-10-4-5-11-16(15)17-12-6-2-8-14-19/h4-5,10-11,18-19H,1-3,6-9,12-14H2
InChIKeyISPKFWXALQJXFB-UHFFFAOYSA-N
MW298.52 g/mol
LogP4.81
Rot. Bonds11

About 5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol

5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol (PubChem CID 147977674) has the molecular formula C16H26OS2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol.

Molecular Properties

Compound Name5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol
PubChem CID147977674
Molecular FormulaC16H26OS2
Molecular Weight298.52 g/mol
Exact Mass298.14
IUPAC Name5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol
SMILESSCCCCCOc1ccccc1CCCCCS
InChIInChI=1S/C16H26OS2/c18-13-7-1-3-9-15-10-4-5-11-16(15)17-12-6-2-8-14-19/h4-5,10-11,18-19H,1-3,6-9,12-14H2
InChIKeyISPKFWXALQJXFB-UHFFFAOYSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 57153605
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CID 57268252
1-butoxy-2-non-8-enylbenzene
CID 18786588
4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol?
The IUPAC name of 5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol (CID 147977674) is 5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol.
What is the SMILES notation for 5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol?
The canonical SMILES for 5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol is SCCCCCOc1ccccc1CCCCCS.
What is the InChIKey of 5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol?
The InChIKey is ISPKFWXALQJXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS2/c18-13-7-1-3-9-15-10-4-5-11-16(15)17-12-6-2-8-14-19/h4-5,10-11,18-19H,1-3,6-9,12-14H2.
What are the key properties of 5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol?
5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol has a molecular weight of 298.52 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol is sourced from PubChem (CID 147977674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).