1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene

C18H27FS — CID 54551058

IUPAC1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene
SMILESCCSC(C)(C)CC(C=CCc1ccc(F)cc1)CC
InChIInChI=1S/C18H27FS/c1-5-15(14-18(3,4)20-6-2)8-7-9-16-10-12-17(19)13-11-16/h7-8,10-13,15H,5-6,9,14H2,1-4H3
InChIKeyASHQKQCASXKXEN-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.87
Rot. Bonds8

About 1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene

1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene (PubChem CID 54551058) has the molecular formula C18H27FS and a molecular weight of 294.48 g/mol. Its IUPAC name is 1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene
PubChem CID54551058
Molecular FormulaC18H27FS
Molecular Weight294.48 g/mol
Exact Mass294.18
IUPAC Name1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene
SMILESCCSC(C)(C)CC(C=CCc1ccc(F)cc1)CC
InChIInChI=1S/C18H27FS/c1-5-15(14-18(3,4)20-6-2)8-7-9-16-10-12-17(19)13-11-16/h7-8,10-13,15H,5-6,9,14H2,1-4H3
InChIKeyASHQKQCASXKXEN-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene?
The IUPAC name of 1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene (CID 54551058) is 1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene.
What is the SMILES notation for 1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene?
The canonical SMILES for 1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene is CCSC(C)(C)CC(C=CCc1ccc(F)cc1)CC.
What is the InChIKey of 1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene?
The InChIKey is ASHQKQCASXKXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FS/c1-5-15(14-18(3,4)20-6-2)8-7-9-16-10-12-17(19)13-11-16/h7-8,10-13,15H,5-6,9,14H2,1-4H3.
What are the key properties of 1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene?
1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene has a molecular weight of 294.48 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene is sourced from PubChem (CID 54551058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).