(6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one

C17H17FOS2 — CID 100901327

IUPAC(6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1C(=C2SCCCS2)CCC/C1=C/c1ccc(F)cc1
InChIInChI=1S/C17H17FOS2/c18-14-7-5-12(6-8-14)11-13-3-1-4-15(16(13)19)17-20-9-2-10-21-17/h5-8,11H,1-4,9-10H2/b13-11-
InChIKeyIKXNLLJCZVWINM-QBFSEMIESA-N
MW320.45 g/mol
LogP5.04
Rot. Bonds1

About (6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one

(6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one (PubChem CID 100901327) has the molecular formula C17H17FOS2 and a molecular weight of 320.45 g/mol. Its IUPAC name is (6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one
PubChem CID100901327
Molecular FormulaC17H17FOS2
Molecular Weight320.45 g/mol
Exact Mass320.07
IUPAC Name(6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1C(=C2SCCCS2)CCC/C1=C/c1ccc(F)cc1
InChIInChI=1S/C17H17FOS2/c18-14-7-5-12(6-8-14)11-13-3-1-4-15(16(13)19)17-20-9-2-10-21-17/h5-8,11H,1-4,9-10H2/b13-11-
InChIKeyIKXNLLJCZVWINM-QBFSEMIESA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one (CID 100901327) is (6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one is O=C1C(=C2SCCCS2)CCC/C1=C/c1ccc(F)cc1.
What is the InChIKey of (6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is IKXNLLJCZVWINM-QBFSEMIESA-N. The full InChI is InChI=1S/C17H17FOS2/c18-14-7-5-12(6-8-14)11-13-3-1-4-15(16(13)19)17-20-9-2-10-21-17/h5-8,11H,1-4,9-10H2/b13-11-.
What are the key properties of (6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one?
(6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one has a molecular weight of 320.45 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 100901327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).