5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol

C20H27FS — CID 131968624

IUPAC5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol
SMILESCC(S)CCC(C)C1CC=CC(C2=CC=C=C(F)C=C2)CC1
InChIInChI=1S/C20H27FS/c1-15(9-10-16(2)22)17-5-3-6-18(12-11-17)19-7-4-8-20(21)14-13-19/h3-4,6-7,13-18,22H,5,9-12H2,1-2H3
InChIKeyGLYSSECKYWPYGE-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.20
Rot. Bonds5

About 5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol

5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol (PubChem CID 131968624) has the molecular formula C20H27FS and a molecular weight of 318.50 g/mol. Its IUPAC name is 5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol.

Molecular Properties

Compound Name5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol
PubChem CID131968624
Molecular FormulaC20H27FS
Molecular Weight318.50 g/mol
Exact Mass318.18
IUPAC Name5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol
SMILESCC(S)CCC(C)C1CC=CC(C2=CC=C=C(F)C=C2)CC1
InChIInChI=1S/C20H27FS/c1-15(9-10-16(2)22)17-5-3-6-18(12-11-17)19-7-4-8-20(21)14-13-19/h3-4,6-7,13-18,22H,5,9-12H2,1-2H3
InChIKeyGLYSSECKYWPYGE-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol?
The IUPAC name of 5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol (CID 131968624) is 5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol.
What is the SMILES notation for 5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol?
The canonical SMILES for 5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol is CC(S)CCC(C)C1CC=CC(C2=CC=C=C(F)C=C2)CC1.
What is the InChIKey of 5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol?
The InChIKey is GLYSSECKYWPYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FS/c1-15(9-10-16(2)22)17-5-3-6-18(12-11-17)19-7-4-8-20(21)14-13-19/h3-4,6-7,13-18,22H,5,9-12H2,1-2H3.
What are the key properties of 5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol?
5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol has a molecular weight of 318.50 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)cyclohept-3-en-1-yl]hexane-2-thiol is sourced from PubChem (CID 131968624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).