(5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene

C15H21FOS — CID 156519231

IUPAC(5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene
SMILESC=c1cc(OC)c(CCCCC)c/c1=C(/F)SC
InChIInChI=1S/C15H21FOS/c1-5-6-7-8-12-10-13(15(16)18-4)11(2)9-14(12)17-3/h9-10H,2,5-8H2,1,3-4H3/b15-13+
InChIKeyBNYSQLACEACDKG-FYWRMAATSA-N
MW268.40 g/mol
LogP3.24
Rot. Bonds6

About (5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene

(5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene (PubChem CID 156519231) has the molecular formula C15H21FOS and a molecular weight of 268.40 g/mol. Its IUPAC name is (5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene
PubChem CID156519231
Molecular FormulaC15H21FOS
Molecular Weight268.40 g/mol
Exact Mass268.13
IUPAC Name(5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene
SMILESC=c1cc(OC)c(CCCCC)c/c1=C(/F)SC
InChIInChI=1S/C15H21FOS/c1-5-6-7-8-12-10-13(15(16)18-4)11(2)9-14(12)17-3/h9-10H,2,5-8H2,1,3-4H3/b15-13+
InChIKeyBNYSQLACEACDKG-FYWRMAATSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3,3,3-trifluoro-1-methoxyprop-1-enyl]cyclohexene
CID 10632079
(3E)-2-methoxy-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene
CID 21351131
2-Methoxy-1-prop-1-enyl-3-prop-2-enylidenecyclohexene
CID 73771409

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene?
The IUPAC name of (5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene (CID 156519231) is (5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene.
What is the SMILES notation for (5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene?
The canonical SMILES for (5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene is C=c1cc(OC)c(CCCCC)c/c1=C(/F)SC.
What is the InChIKey of (5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene?
The InChIKey is BNYSQLACEACDKG-FYWRMAATSA-N. The full InChI is InChI=1S/C15H21FOS/c1-5-6-7-8-12-10-13(15(16)18-4)11(2)9-14(12)17-3/h9-10H,2,5-8H2,1,3-4H3/b15-13+.
What are the key properties of (5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene?
(5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene has a molecular weight of 268.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene is sourced from PubChem (CID 156519231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).