2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene

C16H19FS — CID 139457504

IUPAC2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene
SMILESC/C=C\C=C/C(=C/F)CSC1=C(C)CC=CC=C1
InChIInChI=1S/C16H19FS/c1-3-4-6-10-15(12-17)13-18-16-11-8-5-7-9-14(16)2/h3-8,10-12H,9,13H2,1-2H3/b4-3-,10-6-,15-12-
InChIKeyMTTAEOSZKXTHRV-XDXMUZCYSA-N
MW262.39 g/mol
LogP5.50
Rot. Bonds5

About 2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene

2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene (PubChem CID 139457504) has the molecular formula C16H19FS and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene
PubChem CID139457504
Molecular FormulaC16H19FS
Molecular Weight262.39 g/mol
Exact Mass262.12
IUPAC Name2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene
SMILESC/C=C\C=C/C(=C/F)CSC1=C(C)CC=CC=C1
InChIInChI=1S/C16H19FS/c1-3-4-6-10-15(12-17)13-18-16-11-8-5-7-9-14(16)2/h3-8,10-12H,9,13H2,1-2H3/b4-3-,10-6-,15-12-
InChIKeyMTTAEOSZKXTHRV-XDXMUZCYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.39
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene?
The IUPAC name of 2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene (CID 139457504) is 2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene is C/C=C\C=C/C(=C/F)CSC1=C(C)CC=CC=C1.
What is the InChIKey of 2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene?
The InChIKey is MTTAEOSZKXTHRV-XDXMUZCYSA-N. The full InChI is InChI=1S/C16H19FS/c1-3-4-6-10-15(12-17)13-18-16-11-8-5-7-9-14(16)2/h3-8,10-12H,9,13H2,1-2H3/b4-3-,10-6-,15-12-.
What are the key properties of 2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene?
2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene has a molecular weight of 262.39 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 139457504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).