(3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene

C27H26S — CID 11176513

IUPAC(3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene
SMILESCCCCSC(C#Cc1ccccc1)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26S/c1-2-3-21-28-26(20-19-23-13-7-4-8-14-23)22-27(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26H,2-3,21H2,1H3
InChIKeySQMYPWFGLLUZSD-UHFFFAOYSA-N
MW382.57 g/mol
LogP7.07
Rot. Bonds7

About (3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene

(3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene (PubChem CID 11176513) has the molecular formula C27H26S and a molecular weight of 382.57 g/mol. Its IUPAC name is (3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene.

Molecular Properties

Compound Name(3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene
PubChem CID11176513
Molecular FormulaC27H26S
Molecular Weight382.57 g/mol
Exact Mass382.18
IUPAC Name(3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene
SMILESCCCCSC(C#Cc1ccccc1)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26S/c1-2-3-21-28-26(20-19-23-13-7-4-8-14-23)22-27(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26H,2-3,21H2,1H3
InChIKeySQMYPWFGLLUZSD-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 57.07
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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Frequently Asked Questions

What is the IUPAC name of (3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene?
The IUPAC name of (3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene (CID 11176513) is (3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene.
What is the SMILES notation for (3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene?
The canonical SMILES for (3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene is CCCCSC(C#Cc1ccccc1)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene?
The InChIKey is SQMYPWFGLLUZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26S/c1-2-3-21-28-26(20-19-23-13-7-4-8-14-23)22-27(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26H,2-3,21H2,1H3.
What are the key properties of (3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene?
(3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene has a molecular weight of 382.57 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene is sourced from PubChem (CID 11176513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).