pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride

C75H115F5O5S5 — CID 173376197

IUPACpentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride
SMILESCCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C15H22OS.5FH/c5*1-2-12-3-5-13(6-4-12)11-16-14-7-9-15(17)10-8-14;;;;;/h5*7-10,12-13,17H,2-6,11H2,1H3;5*1H
InChIKeyUOJDDBXQCCBRMJ-UHFFFAOYSA-N
MW1352.06 g/mol
LogP23.61
Rot. Bonds20

About pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride

pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride (PubChem CID 173376197) has the molecular formula C75H115F5O5S5 and a molecular weight of 1352.06 g/mol. Its IUPAC name is pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride
PubChem CID173376197
Molecular FormulaC75H115F5O5S5
Molecular Weight1352.06 g/mol
Exact Mass1350.73
IUPAC Namepentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride
SMILESCCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C15H22OS.5FH/c5*1-2-12-3-5-13(6-4-12)11-16-14-7-9-15(17)10-8-14;;;;;/h5*7-10,12-13,17H,2-6,11H2,1H3;5*1H
InChIKeyUOJDDBXQCCBRMJ-UHFFFAOYSA-N
XLogP23.61
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.06
LogP ≤ 523.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclobutylmethoxy)benzenethiol
CID 97179596
1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933657
1-[(4-ethylcyclohexyl)methoxy]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 67933653
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873
4-[[4-[(4-hydroxyphenoxy)methyl]cyclohexyl]methoxy]phenol
CID 118229789
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
cyclopropylmethoxybenzene
CID 12712156
1-(chloromethyl)-4-[[4-[[4-(chloromethyl)phenoxy]methyl]cyclohexyl]methoxy]benzene
CID 22416597
1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657473
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
1-(cyclohexylmethoxy)-4-ethylbenzene
CID 58865018
(4-ethylphenoxy)methylcycloheptane
CID 142027305

Frequently Asked Questions

What is the IUPAC name of pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride (CID 173376197) is pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride is CCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.CCC1CCC(COc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride?
The InChIKey is UOJDDBXQCCBRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C15H22OS.5FH/c5*1-2-12-3-5-13(6-4-12)11-16-14-7-9-15(17)10-8-14;;;;;/h5*7-10,12-13,17H,2-6,11H2,1H3;5*1H.
What are the key properties of pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride?
pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride has a molecular weight of 1352.06 g/mol, XLogP of 23.61, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).