1-butyl-4-(2-phenylsulfanylethynyl)benzene

C18H18S — CID 19993125

IUPAC1-butyl-4-(2-phenylsulfanylethynyl)benzene
SMILESCCCCc1ccc(C#CSc2ccccc2)cc1
InChIInChI=1S/C18H18S/c1-2-3-7-16-10-12-17(13-11-16)14-15-19-18-8-5-4-6-9-18/h4-6,8-13H,2-3,7H2,1H3
InChIKeySWQGWLYQNZVAEW-UHFFFAOYSA-N
MW266.41 g/mol
LogP5.13
Rot. Bonds4

About 1-butyl-4-(2-phenylsulfanylethynyl)benzene

1-butyl-4-(2-phenylsulfanylethynyl)benzene (PubChem CID 19993125) has the molecular formula C18H18S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-butyl-4-(2-phenylsulfanylethynyl)benzene.

Molecular Properties

Compound Name1-butyl-4-(2-phenylsulfanylethynyl)benzene
PubChem CID19993125
Molecular FormulaC18H18S
Molecular Weight266.41 g/mol
Exact Mass266.11
IUPAC Name1-butyl-4-(2-phenylsulfanylethynyl)benzene
SMILESCCCCc1ccc(C#CSc2ccccc2)cc1
InChIInChI=1S/C18H18S/c1-2-3-7-16-10-12-17(13-11-16)14-15-19-18-8-5-4-6-9-18/h4-6,8-13H,2-3,7H2,1H3
InChIKeySWQGWLYQNZVAEW-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993335
1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993028
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride
CID 19993281
1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene
CID 102218945
1-butyl-4-but-1-ynylbenzene
CID 173385360
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450
butylbenzene;propylbenzene
CID 142022125

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(2-phenylsulfanylethynyl)benzene?
The IUPAC name of 1-butyl-4-(2-phenylsulfanylethynyl)benzene (CID 19993125) is 1-butyl-4-(2-phenylsulfanylethynyl)benzene.
What is the SMILES notation for 1-butyl-4-(2-phenylsulfanylethynyl)benzene?
The canonical SMILES for 1-butyl-4-(2-phenylsulfanylethynyl)benzene is CCCCc1ccc(C#CSc2ccccc2)cc1.
What is the InChIKey of 1-butyl-4-(2-phenylsulfanylethynyl)benzene?
The InChIKey is SWQGWLYQNZVAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18S/c1-2-3-7-16-10-12-17(13-11-16)14-15-19-18-8-5-4-6-9-18/h4-6,8-13H,2-3,7H2,1H3.
What are the key properties of 1-butyl-4-(2-phenylsulfanylethynyl)benzene?
1-butyl-4-(2-phenylsulfanylethynyl)benzene has a molecular weight of 266.41 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(2-phenylsulfanylethynyl)benzene is sourced from PubChem (CID 19993125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).