8-[4-(sulfanylmethyl)phenyl]octane-1-thiol

C15H24S2 — CID 86216591

IUPAC8-[4-(sulfanylmethyl)phenyl]octane-1-thiol
SMILESSCCCCCCCCc1ccc(CS)cc1
InChIInChI=1S/C15H24S2/c16-12-6-4-2-1-3-5-7-14-8-10-15(13-17)11-9-14/h8-11,16-17H,1-7,12-13H2
InChIKeyWNOLMDPYWRNKCK-UHFFFAOYSA-N
MW268.49 g/mol
LogP4.93
Rot. Bonds9

About 8-[4-(sulfanylmethyl)phenyl]octane-1-thiol

8-[4-(sulfanylmethyl)phenyl]octane-1-thiol (PubChem CID 86216591) has the molecular formula C15H24S2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 8-[4-(sulfanylmethyl)phenyl]octane-1-thiol.

Molecular Properties

Compound Name8-[4-(sulfanylmethyl)phenyl]octane-1-thiol
PubChem CID86216591
Molecular FormulaC15H24S2
Molecular Weight268.49 g/mol
Exact Mass268.13
IUPAC Name8-[4-(sulfanylmethyl)phenyl]octane-1-thiol
SMILESSCCCCCCCCc1ccc(CS)cc1
InChIInChI=1S/C15H24S2/c16-12-6-4-2-1-3-5-7-14-8-10-15(13-17)11-9-14/h8-11,16-17H,1-7,12-13H2
InChIKeyWNOLMDPYWRNKCK-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 54.93
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

5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
CID 91071669
4-(6-sulfanylhexyl)benzenethiol
CID 86209304
(4-undecylphenyl)methanethiol
CID 152658546
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
[4-(2-phenylethyl)phenyl]methanethiol
CID 88715402
12-thiophen-3-yldodecane-1-thiol
CID 71363861
3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol
CID 101009194

Frequently Asked Questions

What is the IUPAC name of 8-[4-(sulfanylmethyl)phenyl]octane-1-thiol?
The IUPAC name of 8-[4-(sulfanylmethyl)phenyl]octane-1-thiol (CID 86216591) is 8-[4-(sulfanylmethyl)phenyl]octane-1-thiol.
What is the SMILES notation for 8-[4-(sulfanylmethyl)phenyl]octane-1-thiol?
The canonical SMILES for 8-[4-(sulfanylmethyl)phenyl]octane-1-thiol is SCCCCCCCCc1ccc(CS)cc1.
What is the InChIKey of 8-[4-(sulfanylmethyl)phenyl]octane-1-thiol?
The InChIKey is WNOLMDPYWRNKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S2/c16-12-6-4-2-1-3-5-7-14-8-10-15(13-17)11-9-14/h8-11,16-17H,1-7,12-13H2.
What are the key properties of 8-[4-(sulfanylmethyl)phenyl]octane-1-thiol?
8-[4-(sulfanylmethyl)phenyl]octane-1-thiol has a molecular weight of 268.49 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(sulfanylmethyl)phenyl]octane-1-thiol is sourced from PubChem (CID 86216591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).