pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane

C17H21F5OS — CID 88523436

IUPACpentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
SMILESCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C17H21F5OS/c1-2-13-23-16-9-5-14(6-10-16)3-4-15-7-11-17(12-8-15)24(18,19,20,21)22/h7-8,11-12,14,16H,2,5-6,9-10,13H2,1H3
InChIKeyMRNHAUUXJZKMDS-UHFFFAOYSA-N
MW368.41 g/mol
LogP6.68
Rot. Bonds4

About pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane

pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane (PubChem CID 88523436) has the molecular formula C17H21F5OS and a molecular weight of 368.41 g/mol. Its IUPAC name is pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
PubChem CID88523436
Molecular FormulaC17H21F5OS
Molecular Weight368.41 g/mol
Exact Mass368.12
IUPAC Namepentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
SMILESCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C17H21F5OS/c1-2-13-23-16-9-5-14(6-10-16)3-4-15-7-11-17(12-8-15)24(18,19,20,21)22/h7-8,11-12,14,16H,2,5-6,9-10,13H2,1H3
InChIKeyMRNHAUUXJZKMDS-UHFFFAOYSA-N
XLogP6.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.41
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane (CID 88523436) is pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane is CCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1.
What is the InChIKey of pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The InChIKey is MRNHAUUXJZKMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5OS/c1-2-13-23-16-9-5-14(6-10-16)3-4-15-7-11-17(12-8-15)24(18,19,20,21)22/h7-8,11-12,14,16H,2,5-6,9-10,13H2,1H3.
What are the key properties of pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane has a molecular weight of 368.41 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 88523436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).