5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene

C14H17FS — CID 167148407

IUPAC5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(SC2=CC=C(F)CC2)CC(C)=C1
InChIInChI=1S/C14H17FS/c1-10-7-11(2)9-14(8-10)16-13-5-3-12(15)4-6-13/h3,5,7-8,14H,4,6,9H2,1-2H3
InChIKeyQDSFQVJTSWKACK-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.92
Rot. Bonds2

About 5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene

5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene (PubChem CID 167148407) has the molecular formula C14H17FS and a molecular weight of 236.35 g/mol. Its IUPAC name is 5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene
PubChem CID167148407
Molecular FormulaC14H17FS
Molecular Weight236.35 g/mol
Exact Mass236.10
IUPAC Name5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(SC2=CC=C(F)CC2)CC(C)=C1
InChIInChI=1S/C14H17FS/c1-10-7-11(2)9-14(8-10)16-13-5-3-12(15)4-6-13/h3,5,7-8,14H,4,6,9H2,1-2H3
InChIKeyQDSFQVJTSWKACK-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene (CID 167148407) is 5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene is CC1=CC(SC2=CC=C(F)CC2)CC(C)=C1.
What is the InChIKey of 5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene?
The InChIKey is QDSFQVJTSWKACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FS/c1-10-7-11(2)9-14(8-10)16-13-5-3-12(15)4-6-13/h3,5,7-8,14H,4,6,9H2,1-2H3.
What are the key properties of 5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene?
5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene has a molecular weight of 236.35 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 167148407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).