1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene

C6H9F3S — CID 90710876

IUPAC1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene
SMILESCSCC=C(C)C(F)(F)F
InChIInChI=1S/C6H9F3S/c1-5(3-4-10-2)6(7,8)9/h3H,4H2,1-2H3
InChIKeyCAXPTPNAJQXNHL-UHFFFAOYSA-N
MW170.20 g/mol
LogP2.86
Rot. Bonds2

About 1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene

1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene (PubChem CID 90710876) has the molecular formula C6H9F3S and a molecular weight of 170.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene
PubChem CID90710876
Molecular FormulaC6H9F3S
Molecular Weight170.20 g/mol
Exact Mass170.04
IUPAC Name1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene
SMILESCSCC=C(C)C(F)(F)F
InChIInChI=1S/C6H9F3S/c1-5(3-4-10-2)6(7,8)9/h3H,4H2,1-2H3
InChIKeyCAXPTPNAJQXNHL-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Methylthio)-3-methyl-2-butene
CID 12384916
(Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol
CID 19843630
4,4,4-Trifluoro-3-methylbut-2-ene-1-thiol
CID 54569518
(E)-1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene
CID 87187631
(Z)-1-methylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 87187664
(E)-1,1,1-trifluoro-4-methylsulfanylbut-2-ene
CID 87187681
1,1,1-Trifluoro-4-methylsulfanylbut-2-ene
CID 90781143
1,1,1-Trifluoro-2-methyl-4-propylsulfanylbut-2-ene
CID 91046485
4-Ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene
CID 91266884
4-Ethylsulfanyl-1,1,1-trifluorobut-2-ene
CID 91312736
1-Methylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 91461096
1,1,4-Trifluoro-2-methyl-4-propylsulfanylbut-2-ene
CID 91609738

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene?
The IUPAC name of 1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene (CID 90710876) is 1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene is CSCC=C(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene?
The InChIKey is CAXPTPNAJQXNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3S/c1-5(3-4-10-2)6(7,8)9/h3H,4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene?
1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene has a molecular weight of 170.20 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene is sourced from PubChem (CID 90710876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).