4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol

C23H24S2 — CID 156622039

IUPAC4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol
SMILESCCCCC(c1ccccc1)(c1ccc(S)cc1)c1ccc(S)cc1
InChIInChI=1S/C23H24S2/c1-2-3-17-23(18-7-5-4-6-8-18,19-9-13-21(24)14-10-19)20-11-15-22(25)16-12-20/h4-16,24-25H,2-3,17H2,1H3
InChIKeyHHDDURYGBXXTQS-UHFFFAOYSA-N
MW364.58 g/mol
LogP6.79
Rot. Bonds6

About 4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol

4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol (PubChem CID 156622039) has the molecular formula C23H24S2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol.

Molecular Properties

Compound Name4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol
PubChem CID156622039
Molecular FormulaC23H24S2
Molecular Weight364.58 g/mol
Exact Mass364.13
IUPAC Name4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol
SMILESCCCCC(c1ccccc1)(c1ccc(S)cc1)c1ccc(S)cc1
InChIInChI=1S/C23H24S2/c1-2-3-17-23(18-7-5-4-6-8-18,19-9-13-21(24)14-10-19)20-11-15-22(25)16-12-20/h4-16,24-25H,2-3,17H2,1H3
InChIKeyHHDDURYGBXXTQS-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[1-(4-chlorophenyl)-1-phenylpentyl]benzene
CID 57254584
tributyl(4,4,4-triphenylbutyl)azanium
CID 118467118
1,1-diphenylpentan-1-amine
CID 10263654
heptadecyl(3,3,3-triphenylpropyl)phosphane
CID 69389149
CID 123237849
CID 123237849
(5,6-diethyl-6-phenyldecan-5-yl)benzene
CID 10545838
1,1-diphenylbutylbenzene;tetrabutylazanium
CID 173340312
1-tert-butyl-4-[1-(4-tert-butylphenyl)-4-chloro-1-phenylbutyl]benzene
CID 15645325
(2S)-2-phenylhexan-2-amine
CID 10889241
5-butylhexadecan-5-ylbenzene
CID 173084700
(3,3-dimethyl-2-phenylheptan-2-yl)benzene
CID 139749587
[(3S)-2,2,3-trimethylheptan-3-yl]benzene
CID 158389582

Frequently Asked Questions

What is the IUPAC name of 4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol?
The IUPAC name of 4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol (CID 156622039) is 4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol.
What is the SMILES notation for 4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol?
The canonical SMILES for 4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol is CCCCC(c1ccccc1)(c1ccc(S)cc1)c1ccc(S)cc1.
What is the InChIKey of 4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol?
The InChIKey is HHDDURYGBXXTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24S2/c1-2-3-17-23(18-7-5-4-6-8-18,19-9-13-21(24)14-10-19)20-11-15-22(25)16-12-20/h4-16,24-25H,2-3,17H2,1H3.
What are the key properties of 4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol?
4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol has a molecular weight of 364.58 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol is sourced from PubChem (CID 156622039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).