1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene

C28H34S — CID 151473865

IUPAC1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCSc1ccc(C#CC#Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C28H34S/c1-3-5-7-9-13-25-16-18-26(19-17-25)14-10-11-15-27-20-22-28(23-21-27)29-24-12-8-6-4-2/h16-23H,3-9,12-13,24H2,1-2H3
InChIKeyPLAOJGQZBYTUAN-UHFFFAOYSA-N
MW402.65 g/mol
LogP7.89
Rot. Bonds11

About 1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene

1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene (PubChem CID 151473865) has the molecular formula C28H34S and a molecular weight of 402.65 g/mol. Its IUPAC name is 1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
PubChem CID151473865
Molecular FormulaC28H34S
Molecular Weight402.65 g/mol
Exact Mass402.24
IUPAC Name1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCSc1ccc(C#CC#Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C28H34S/c1-3-5-7-9-13-25-16-18-26(19-17-25)14-10-11-15-27-20-22-28(23-21-27)29-24-12-8-6-4-2/h16-23H,3-9,12-13,24H2,1-2H3
InChIKeyPLAOJGQZBYTUAN-UHFFFAOYSA-N
XLogP7.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 152623562
1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 177499514
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
4-(4-hexylphenyl)buta-1,3-diynyl-trimethylsilane
CID 12032946
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-butylsulfanyl-4-propylbenzene
CID 139386547
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 54055732
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene (CID 151473865) is 1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene is CCCCCCSc1ccc(C#CC#Cc2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
The InChIKey is PLAOJGQZBYTUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34S/c1-3-5-7-9-13-25-16-18-26(19-17-25)14-10-11-15-27-20-22-28(23-21-27)29-24-12-8-6-4-2/h16-23H,3-9,12-13,24H2,1-2H3.
What are the key properties of 1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene has a molecular weight of 402.65 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 151473865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).