5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol

C16H26S2 — CID 91071669

IUPAC5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
SMILESSCCCCCc1ccc(CCCCCS)cc1
InChIInChI=1S/C16H26S2/c17-13-5-1-3-7-15-9-11-16(12-10-15)8-4-2-6-14-18/h9-12,17-18H,1-8,13-14H2
InChIKeyJDHQMFRLQYYTCI-UHFFFAOYSA-N
MW282.52 g/mol
LogP4.97
Rot. Bonds10

About 5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol

5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol (PubChem CID 91071669) has the molecular formula C16H26S2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol.

Molecular Properties

Compound Name5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
PubChem CID91071669
Molecular FormulaC16H26S2
Molecular Weight282.52 g/mol
Exact Mass282.15
IUPAC Name5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
SMILESSCCCCCc1ccc(CCCCCS)cc1
InChIInChI=1S/C16H26S2/c17-13-5-1-3-7-15-9-11-16(12-10-15)8-4-2-6-14-18/h9-12,17-18H,1-8,13-14H2
InChIKeyJDHQMFRLQYYTCI-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

8-[4-(sulfanylmethyl)phenyl]octane-1-thiol
CID 86216591
4-(6-sulfanylhexyl)benzenethiol
CID 86209304
4-(8-sulfanyloctyl)phenol
CID 58675994
6-[4-(6-sulfanylhexyl)phenyl]hexan-1-ol
CID 71362156
4-(4-sulfanylbutyl)benzenethiol
CID 129086521
6-(4-methoxyphenyl)hexane-1-thiol
CID 10799192
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
4-(4-ethoxyphenyl)butane-1-thiol
CID 94681692
12-thiophen-3-yldodecane-1-thiol
CID 71363861
3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol
CID 101009194
(4-undecylphenyl)methanethiol
CID 152658546
6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol
CID 59800858

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol?
The IUPAC name of 5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol (CID 91071669) is 5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol.
What is the SMILES notation for 5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol?
The canonical SMILES for 5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol is SCCCCCc1ccc(CCCCCS)cc1.
What is the InChIKey of 5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol?
The InChIKey is JDHQMFRLQYYTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S2/c17-13-5-1-3-7-15-9-11-16(12-10-15)8-4-2-6-14-18/h9-12,17-18H,1-8,13-14H2.
What are the key properties of 5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol?
5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol has a molecular weight of 282.52 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol is sourced from PubChem (CID 91071669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).