(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

N-[(1Z)-1-(4-methoxy-6-methylidene-3-pentylcyclohexa-2,4-dien-1-ylidene)ethyl]ethanimine
CID 156519396
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene
CID 156744288
2,4-dimethoxy-6-pentylphenol
CID 13197794
1-decyl-2,4-dimethoxybenzene
CID 524862
2,4-dimethoxy-1-tetradecylbenzene
CID 54383579
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
1-(4-hexyl-2,5-dimethoxyphenyl)butan-2-amine
CID 165123636
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
4-bromo-2-hexyl-6-methoxyphenol
CID 20721135
1-methoxy-2-tetradecylbenzene
CID 69169530

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).