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

C19H20OS — CID 19993028

IUPAC1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
SMILESCCCCCOc1ccc(C#CSc2ccccc2)cc1
InChIInChI=1S/C19H20OS/c1-2-3-7-15-20-18-12-10-17(11-13-18)14-16-21-19-8-5-4-6-9-19/h4-6,8-13H,2-3,7,15H2,1H3
InChIKeyOYTGCCYLSWAHJC-UHFFFAOYSA-N
MW296.44 g/mol
LogP5.36
Rot. Bonds6

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

1-pentoxy-4-(2-phenylsulfanylethynyl)benzene (PubChem CID 19993028) has the molecular formula C19H20OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-pentoxy-4-(2-phenylsulfanylethynyl)benzene.

Molecular Properties

Compound Name1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
PubChem CID19993028
Molecular FormulaC19H20OS
Molecular Weight296.44 g/mol
Exact Mass296.12
IUPAC Name1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
SMILESCCCCCOc1ccc(C#CSc2ccccc2)cc1
InChIInChI=1S/C19H20OS/c1-2-3-7-15-20-18-12-10-17(11-13-18)14-16-21-19-8-5-4-6-9-19/h4-6,8-13H,2-3,7,15H2,1H3
InChIKeyOYTGCCYLSWAHJC-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.36
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-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride
CID 19993281
1-butoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993335
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
pentoxybenzene;undecane
CID 174778179
1,4-dipentoxybenzene
CID 18314717
1-pentoxy-4-phenylbenzene
CID 7021155
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210

Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-4-(2-phenylsulfanylethynyl)benzene?
The IUPAC name of 1-pentoxy-4-(2-phenylsulfanylethynyl)benzene (CID 19993028) is 1-pentoxy-4-(2-phenylsulfanylethynyl)benzene.
What is the SMILES notation for 1-pentoxy-4-(2-phenylsulfanylethynyl)benzene?
The canonical SMILES for 1-pentoxy-4-(2-phenylsulfanylethynyl)benzene is CCCCCOc1ccc(C#CSc2ccccc2)cc1.
What is the InChIKey of 1-pentoxy-4-(2-phenylsulfanylethynyl)benzene?
The InChIKey is OYTGCCYLSWAHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS/c1-2-3-7-15-20-18-12-10-17(11-13-18)14-16-21-19-8-5-4-6-9-19/h4-6,8-13H,2-3,7,15H2,1H3.
What are the key properties of 1-pentoxy-4-(2-phenylsulfanylethynyl)benzene?
1-pentoxy-4-(2-phenylsulfanylethynyl)benzene has a molecular weight of 296.44 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-4-(2-phenylsulfanylethynyl)benzene is sourced from PubChem (CID 19993028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).