S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate

C26H24OS — CID 89316664

IUPACS-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCCc1cc(CCc2ccccc2)ccc1C#Cc1ccc(SC(C)=O)cc1
InChIInChI=1S/C26H24OS/c1-3-24-19-23(10-9-21-7-5-4-6-8-21)12-16-25(24)15-11-22-13-17-26(18-14-22)28-20(2)27/h4-8,12-14,16-19H,3,9-10H2,1-2H3
InChIKeyUHTXHJLNKVPFJR-UHFFFAOYSA-N
MW384.54 g/mol
LogP6.07
Rot. Bonds5

About S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 89316664) has the molecular formula C26H24OS and a molecular weight of 384.54 g/mol. Its IUPAC name is S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate
PubChem CID89316664
Molecular FormulaC26H24OS
Molecular Weight384.54 g/mol
Exact Mass384.15
IUPAC NameS-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCCc1cc(CCc2ccccc2)ccc1C#Cc1ccc(SC(C)=O)cc1
InChIInChI=1S/C26H24OS/c1-3-24-19-23(10-9-21-7-5-4-6-8-21)12-16-25(24)15-11-22-13-17-26(18-14-22)28-20(2)27/h4-8,12-14,16-19H,3,9-10H2,1-2H3
InChIKeyUHTXHJLNKVPFJR-UHFFFAOYSA-N
XLogP6.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 59029892
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 101348270
S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate
CID 10789471
2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid
CID 10136268
1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene
CID 123820395
S-[4-[2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenyl] ethanethioate
CID 16724272
4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
CID 122435256
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
CID 101034696

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate (CID 89316664) is S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate is CCc1cc(CCc2ccccc2)ccc1C#Cc1ccc(SC(C)=O)cc1.
What is the InChIKey of S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is UHTXHJLNKVPFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24OS/c1-3-24-19-23(10-9-21-7-5-4-6-8-21)12-16-25(24)15-11-22-13-17-26(18-14-22)28-20(2)27/h4-8,12-14,16-19H,3,9-10H2,1-2H3.
What are the key properties of S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 384.54 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 89316664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).