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

C26H30S — CID 152623562

IUPAC1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCSc1ccc(C#CC#Cc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C26H30S/c1-3-5-7-10-22-27-26-20-18-25(19-21-26)13-9-8-12-24-16-14-23(15-17-24)11-6-4-2/h14-21H,3-7,10-11,22H2,1-2H3
InChIKeyZCANSHBHANKQFD-UHFFFAOYSA-N
MW374.59 g/mol
LogP7.10
Rot. Bonds9

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

1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene (PubChem CID 152623562) has the molecular formula C26H30S and a molecular weight of 374.59 g/mol. Its IUPAC name is 1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
PubChem CID152623562
Molecular FormulaC26H30S
Molecular Weight374.59 g/mol
Exact Mass374.21
IUPAC Name1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCSc1ccc(C#CC#Cc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C26H30S/c1-3-5-7-10-22-27-26-20-18-25(19-21-26)13-9-8-12-24-16-14-23(15-17-24)11-6-4-2/h14-21H,3-7,10-11,22H2,1-2H3
InChIKeyZCANSHBHANKQFD-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 57.10
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-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 151473865
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
1-butylsulfanyl-4-propylbenzene
CID 139386547
4-(4-hexylphenyl)buta-1,3-diynyl-trimethylsilane
CID 12032946
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene
CID 141294019
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-butyl-3,5-bis(tridecylsulfanyl)benzene
CID 91029147

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene (CID 152623562) is 1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene is CCCCCCSc1ccc(C#CC#Cc2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
The InChIKey is ZCANSHBHANKQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30S/c1-3-5-7-10-22-27-26-20-18-25(19-21-26)13-9-8-12-24-16-14-23(15-17-24)11-6-4-2/h14-21H,3-7,10-11,22H2,1-2H3.
What are the key properties of 1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene has a molecular weight of 374.59 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 152623562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).