5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol

C34H32F6OS3 — CID 101343604

IUPAC5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol
SMILESCc1sc(-c2ccccc2)c(C)c1C1=C(c2c(C)sc(-c3ccc(OCCCCCS)cc3)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C34H32F6OS3/c1-19-26(21(3)43-30(19)23-11-7-5-8-12-23)28-29(33(37,38)34(39,40)32(28,35)36)27-20(2)31(44-22(27)4)24-13-15-25(16-14-24)41-17-9-6-10-18-42/h5,7-8,11-16,42H,6,9-10,17-18H2,1-4H3
InChIKeyLXSCWNVUKHXXFZ-UHFFFAOYSA-N
MW666.82 g/mol
LogP11.69
Rot. Bonds10

About 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol

5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol (PubChem CID 101343604) has the molecular formula C34H32F6OS3 and a molecular weight of 666.82 g/mol. Its IUPAC name is 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol.

Molecular Properties

Compound Name5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol
PubChem CID101343604
Molecular FormulaC34H32F6OS3
Molecular Weight666.82 g/mol
Exact Mass666.15
IUPAC Name5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol
SMILESCc1sc(-c2ccccc2)c(C)c1C1=C(c2c(C)sc(-c3ccc(OCCCCCS)cc3)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C34H32F6OS3/c1-19-26(21(3)43-30(19)23-11-7-5-8-12-23)28-29(33(37,38)34(39,40)32(28,35)36)27-20(2)31(44-22(27)4)24-13-15-25(16-14-24)41-17-9-6-10-18-42/h5,7-8,11-16,42H,6,9-10,17-18H2,1-4H3
InChIKeyLXSCWNVUKHXXFZ-UHFFFAOYSA-N
XLogP11.69
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene
CID 101223689
4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene
CID 101157442
[4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine
CID 151297106
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
N,N-dimethyl-8-(4-phenylphenoxy)octan-1-amine
CID 21281384
3-phenoxypropane-1-thiol
CID 18792707
12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol
CID 101369217
1-pentoxy-4-phenylbenzene
CID 7021155
4-[5-(4-phenylphenoxy)pentoxy]aniline
CID 24833731
3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol
CID 90397635
3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine
CID 157115961
2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene
CID 59718202

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol?
The IUPAC name of 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol (CID 101343604) is 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol.
What is the SMILES notation for 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol?
The canonical SMILES for 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol is Cc1sc(-c2ccccc2)c(C)c1C1=C(c2c(C)sc(-c3ccc(OCCCCCS)cc3)c2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol?
The InChIKey is LXSCWNVUKHXXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6OS3/c1-19-26(21(3)43-30(19)23-11-7-5-8-12-23)28-29(33(37,38)34(39,40)32(28,35)36)27-20(2)31(44-22(27)4)24-13-15-25(16-14-24)41-17-9-6-10-18-42/h5,7-8,11-16,42H,6,9-10,17-18H2,1-4H3.
What are the key properties of 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol?
5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol has a molecular weight of 666.82 g/mol, XLogP of 11.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol is sourced from PubChem (CID 101343604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).