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

C28H34S2 — CID 177499514

IUPAC1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCSc1ccc(C#CC#Cc2ccc(SCCCCCC)cc2)cc1
InChIInChI=1S/C28H34S2/c1-3-5-7-11-23-29-27-19-15-25(16-20-27)13-9-10-14-26-17-21-28(22-18-26)30-24-12-8-6-4-2/h15-22H,3-8,11-12,23-24H2,1-2H3
InChIKeyXTACOZABJPMAOI-UHFFFAOYSA-N
MW434.71 g/mol
LogP8.43
Rot. Bonds12

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

1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene (PubChem CID 177499514) has the molecular formula C28H34S2 and a molecular weight of 434.71 g/mol. Its IUPAC name is 1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
PubChem CID177499514
Molecular FormulaC28H34S2
Molecular Weight434.71 g/mol
Exact Mass434.21
IUPAC Name1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCSc1ccc(C#CC#Cc2ccc(SCCCCCC)cc2)cc1
InChIInChI=1S/C28H34S2/c1-3-5-7-11-23-29-27-19-15-25(16-20-27)13-9-10-14-26-17-21-28(22-18-26)30-24-12-8-6-4-2/h15-22H,3-8,11-12,23-24H2,1-2H3
InChIKeyXTACOZABJPMAOI-UHFFFAOYSA-N
XLogP8.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 152623562
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
nickel;octylsulfanylbenzene
CID 157277722
4-pentylsulfanylbenzenethiol
CID 69215525
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
4-octadecylsulfanylpyridine
CID 177449547

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene (CID 177499514) is 1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene is CCCCCCSc1ccc(C#CC#Cc2ccc(SCCCCCC)cc2)cc1.
What is the InChIKey of 1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
The InChIKey is XTACOZABJPMAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34S2/c1-3-5-7-11-23-29-27-19-15-25(16-20-27)13-9-10-14-26-17-21-28(22-18-26)30-24-12-8-6-4-2/h15-22H,3-8,11-12,23-24H2,1-2H3.
What are the key properties of 1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene?
1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene has a molecular weight of 434.71 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 177499514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).