5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene

C13H20F2S — CID 143606070

IUPAC5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene
SMILESCCC(C)SCC1CCC(C)=C(F)C=C1F
InChIInChI=1S/C13H20F2S/c1-4-10(3)16-8-11-6-5-9(2)12(14)7-13(11)15/h7,10-11H,4-6,8H2,1-3H3
InChIKeyGXJGXWLJEQCUCM-UHFFFAOYSA-N
MW246.37 g/mol
LogP5.03
Rot. Bonds4

About 5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene

5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene (PubChem CID 143606070) has the molecular formula C13H20F2S and a molecular weight of 246.37 g/mol. Its IUPAC name is 5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene
PubChem CID143606070
Molecular FormulaC13H20F2S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene
SMILESCCC(C)SCC1CCC(C)=C(F)C=C1F
InChIInChI=1S/C13H20F2S/c1-4-10(3)16-8-11-6-5-9(2)12(14)7-13(11)15/h7,10-11H,4-6,8H2,1-3H3
InChIKeyGXJGXWLJEQCUCM-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.37
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
3,5-Difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene
CID 123848012
4-Fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene
CID 134569680
7-(2-Fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene
CID 134569707
1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
(5Z,7Z,9R)-10,11-difluoro-4-methylidene-3-thiabicyclo[7.1.1]undeca-1(10),5,7-triene
CID 155419940
3-Fluoro-1-(1-fluoroethyl)-2-propylsulfanylcyclohexa-1,3-diene
CID 156304581
1-(4-Methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 167148448
5-(2-Fluorocyclohex-2-en-1-yl)-3-methylidenethiophene
CID 170191373
5-Methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 173055862
1-(Difluoromethyl)-5-methyl-6-methylsulfanylcyclohexa-1,3-diene
CID 173055907
1-(1-Fluoroethyl)-5-methyl-6-methylsulfanylcyclohexa-1,3-diene
CID 173055919

Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene?
The IUPAC name of 5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene (CID 143606070) is 5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene.
What is the SMILES notation for 5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene?
The canonical SMILES for 5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene is CCC(C)SCC1CCC(C)=C(F)C=C1F.
What is the InChIKey of 5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene?
The InChIKey is GXJGXWLJEQCUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2S/c1-4-10(3)16-8-11-6-5-9(2)12(14)7-13(11)15/h7,10-11H,4-6,8H2,1-3H3.
What are the key properties of 5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene?
5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene has a molecular weight of 246.37 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene is sourced from PubChem (CID 143606070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).