5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene

C13H17FS — CID 130391135

IUPAC5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene
SMILESC=C(S/C(C)=C\C)C1C=CC=C(CF)C1
InChIInChI=1S/C13H17FS/c1-4-10(2)15-11(3)13-7-5-6-12(8-13)9-14/h4-7,13H,3,8-9H2,1-2H3/b10-4-
InChIKeyZDMZQNGKOKKIMZ-WMZJFQQLSA-N
MW224.34 g/mol
LogP4.63
Rot. Bonds4

About 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene

5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene (PubChem CID 130391135) has the molecular formula C13H17FS and a molecular weight of 224.34 g/mol. Its IUPAC name is 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene
PubChem CID130391135
Molecular FormulaC13H17FS
Molecular Weight224.34 g/mol
Exact Mass224.10
IUPAC Name5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene
SMILESC=C(S/C(C)=C\C)C1C=CC=C(CF)C1
InChIInChI=1S/C13H17FS/c1-4-10(2)15-11(3)13-7-5-6-12(8-13)9-14/h4-7,13H,3,8-9H2,1-2H3/b10-4-
InChIKeyZDMZQNGKOKKIMZ-WMZJFQQLSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
4-Fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene
CID 134569680
1-Fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 139457569
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
(4S)-2-(fluoromethyl)-4-methyl-6-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 163447135
1-Methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 166786201
2-(2-Fluorobutan-2-yl)-3-methyl-1-methylsulfanylcyclohexa-1,3-diene
CID 169667228
4-Fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene
CID 173055754
1-(Difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene
CID 173055845

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene (CID 130391135) is 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene is C=C(S/C(C)=C\C)C1C=CC=C(CF)C1.
What is the InChIKey of 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ZDMZQNGKOKKIMZ-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H17FS/c1-4-10(2)15-11(3)13-7-5-6-12(8-13)9-14/h4-7,13H,3,8-9H2,1-2H3/b10-4-.
What are the key properties of 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene?
5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene has a molecular weight of 224.34 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 130391135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).