5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol

C21H22ClF2NOS — CID 145406314

IUPAC5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol
SMILESCCNC1CCC=C(c2cccc(F)c2)C1COc1cc(F)c(S)cc1Cl
InChIInChI=1S/C21H22ClF2NOS/c1-2-25-19-8-4-7-15(13-5-3-6-14(23)9-13)16(19)12-26-20-11-18(24)21(27)10-17(20)22/h3,5-7,9-11,16,19,25,27H,2,4,8,12H2,1H3
InChIKeyHTEABIAFOPLOHQ-UHFFFAOYSA-N
MW409.93 g/mol
LogP5.76
Rot. Bonds6

About 5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol

5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol (PubChem CID 145406314) has the molecular formula C21H22ClF2NOS and a molecular weight of 409.93 g/mol. Its IUPAC name is 5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol.

Molecular Properties

Compound Name5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol
PubChem CID145406314
Molecular FormulaC21H22ClF2NOS
Molecular Weight409.93 g/mol
Exact Mass409.11
IUPAC Name5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol
SMILESCCNC1CCC=C(c2cccc(F)c2)C1COc1cc(F)c(S)cc1Cl
InChIInChI=1S/C21H22ClF2NOS/c1-2-25-19-8-4-7-15(13-5-3-6-14(23)9-13)16(19)12-26-20-11-18(24)21(27)10-17(20)22/h3,5-7,9-11,16,19,25,27H,2,4,8,12H2,1H3
InChIKeyHTEABIAFOPLOHQ-UHFFFAOYSA-N
XLogP5.76
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.93
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol?
The IUPAC name of 5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol (CID 145406314) is 5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol.
What is the SMILES notation for 5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol?
The canonical SMILES for 5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol is CCNC1CCC=C(c2cccc(F)c2)C1COc1cc(F)c(S)cc1Cl.
What is the InChIKey of 5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol?
The InChIKey is HTEABIAFOPLOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2NOS/c1-2-25-19-8-4-7-15(13-5-3-6-14(23)9-13)16(19)12-26-20-11-18(24)21(27)10-17(20)22/h3,5-7,9-11,16,19,25,27H,2,4,8,12H2,1H3.
What are the key properties of 5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol?
5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol has a molecular weight of 409.93 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol is sourced from PubChem (CID 145406314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).