S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate

C54H58O4S6 — CID 122402712

IUPACS-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate
SMILESCCCCC(CC)COc1cc(-c2ccc(-c3ccc(-c4ccc(SC(C)=O)cc4)s3)s2)c(OCC(CC)CCCC)cc1-c1ccc(-c2ccc(-c3ccc(SC(C)=O)cc3)s2)s1
InChIInChI=1S/C54H58O4S6/c1-7-11-13-37(9-3)33-57-45-31-44(50-26-30-54(64-50)52-28-24-48(62-52)40-17-21-42(22-18-40)60-36(6)56)46(58-34-38(10-4)14-12-8-2)32-43(45)49-25-29-53(63-49)51-27-23-47(61-51)39-15-19-41(20-16-39)59-35(5)55/h15-32,37-38H,7-14,33-34H2,1-6H3
InChIKeyXKMKXMXSTDHXKX-UHFFFAOYSA-N
MW963.46 g/mol
LogP18.40
Rot. Bonds22

About S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate

S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate (PubChem CID 122402712) has the molecular formula C54H58O4S6 and a molecular weight of 963.46 g/mol. Its IUPAC name is S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate
PubChem CID122402712
Molecular FormulaC54H58O4S6
Molecular Weight963.46 g/mol
Exact Mass962.27
IUPAC NameS-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate
SMILESCCCCC(CC)COc1cc(-c2ccc(-c3ccc(-c4ccc(SC(C)=O)cc4)s3)s2)c(OCC(CC)CCCC)cc1-c1ccc(-c2ccc(-c3ccc(SC(C)=O)cc3)s2)s1
InChIInChI=1S/C54H58O4S6/c1-7-11-13-37(9-3)33-57-45-31-44(50-26-30-54(64-50)52-28-24-48(62-52)40-17-21-42(22-18-40)60-36(6)56)46(58-34-38(10-4)14-12-8-2)32-43(45)49-25-29-53(63-49)51-27-23-47(61-51)39-15-19-41(20-16-39)59-35(5)55/h15-32,37-38H,7-14,33-34H2,1-6H3
InChIKeyXKMKXMXSTDHXKX-UHFFFAOYSA-N
XLogP18.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.46
LogP ≤ 518.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate with MolForge

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Related Compounds

2-[4-[5-[5-[2,5-bis(2-ethylhexoxy)-4-[5-[5-[4-(2-trimethylsilylethylsulfanyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]sulfanylethyl-trimethylsilane
CID 122402711
1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
1-[4-(2-ethylhexoxy)-3-methoxyphenyl]ethanone
CID 63531574
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289
2-butoxy-9-[5-[5-[9-butoxy-6,13-bis(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 165412381
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
CID 174954511
CID 174954511
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole
CID 102313092

Frequently Asked Questions

What is the IUPAC name of S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate?
The IUPAC name of S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate (CID 122402712) is S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate is CCCCC(CC)COc1cc(-c2ccc(-c3ccc(-c4ccc(SC(C)=O)cc4)s3)s2)c(OCC(CC)CCCC)cc1-c1ccc(-c2ccc(-c3ccc(SC(C)=O)cc3)s2)s1.
What is the InChIKey of S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate?
The InChIKey is XKMKXMXSTDHXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58O4S6/c1-7-11-13-37(9-3)33-57-45-31-44(50-26-30-54(64-50)52-28-24-48(62-52)40-17-21-42(22-18-40)60-36(6)56)46(58-34-38(10-4)14-12-8-2)32-43(45)49-25-29-53(63-49)51-27-23-47(61-51)39-15-19-41(20-16-39)59-35(5)55/h15-32,37-38H,7-14,33-34H2,1-6H3.
What are the key properties of S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate?
S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate has a molecular weight of 963.46 g/mol, XLogP of 18.40, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate is sourced from PubChem (CID 122402712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).