1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene

C38H58S2 — CID 141294019

IUPAC1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene
SMILESCCCCCCCCCCSCCc1ccc(C#Cc2ccc(CCSCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H58S2/c1-3-5-7-9-11-13-15-17-31-39-33-29-37-25-21-35(22-26-37)19-20-36-23-27-38(28-24-36)30-34-40-32-18-16-14-12-10-8-6-4-2/h21-28H,3-18,29-34H2,1-2H3
InChIKeyXEIUCDVHLYXHDN-UHFFFAOYSA-N
MW579.02 g/mol
LogP11.92
Rot. Bonds24

About 1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene

1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene (PubChem CID 141294019) has the molecular formula C38H58S2 and a molecular weight of 579.02 g/mol. Its IUPAC name is 1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene
PubChem CID141294019
Molecular FormulaC38H58S2
Molecular Weight579.02 g/mol
Exact Mass578.40
IUPAC Name1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene
SMILESCCCCCCCCCCSCCc1ccc(C#Cc2ccc(CCSCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H58S2/c1-3-5-7-9-11-13-15-17-31-39-33-29-37-25-21-35(22-26-37)19-20-36-23-27-38(28-24-36)30-34-40-32-18-16-14-12-10-8-6-4-2/h21-28H,3-18,29-34H2,1-2H3
InChIKeyXEIUCDVHLYXHDN-UHFFFAOYSA-N
XLogP11.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.02
LogP ≤ 511.92
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-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194

Frequently Asked Questions

What is the IUPAC name of 1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene (CID 141294019) is 1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene is CCCCCCCCCCSCCc1ccc(C#Cc2ccc(CCSCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene?
The InChIKey is XEIUCDVHLYXHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58S2/c1-3-5-7-9-11-13-15-17-31-39-33-29-37-25-21-35(22-26-37)19-20-36-23-27-38(28-24-36)30-34-40-32-18-16-14-12-10-8-6-4-2/h21-28H,3-18,29-34H2,1-2H3.
What are the key properties of 1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene?
1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene has a molecular weight of 579.02 g/mol, XLogP of 11.92, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 141294019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).