2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid

C14H17F3O3S2 — CID 102573471

IUPAC2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid
SMILESCCSC(SCC)=C(Cc1oc(C)cc1C(=O)O)C(F)(F)F
InChIInChI=1S/C14H17F3O3S2/c1-4-21-13(22-5-2)10(14(15,16)17)7-11-9(12(18)19)6-8(3)20-11/h6H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyNAXYRSFNZGWKLD-UHFFFAOYSA-N
MW354.42 g/mol
LogP5.11
Rot. Bonds7

About 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid

2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid (PubChem CID 102573471) has the molecular formula C14H17F3O3S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid
PubChem CID102573471
Molecular FormulaC14H17F3O3S2
Molecular Weight354.42 g/mol
Exact Mass354.06
IUPAC Name2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid
SMILESCCSC(SCC)=C(Cc1oc(C)cc1C(=O)O)C(F)(F)F
InChIInChI=1S/C14H17F3O3S2/c1-4-21-13(22-5-2)10(14(15,16)17)7-11-9(12(18)19)6-8(3)20-11/h6H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyNAXYRSFNZGWKLD-UHFFFAOYSA-N
XLogP5.11
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethoxymethyl)-5-methylfuran-3-carboxylic acid
CID 587459
4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 90126077
3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid
CID 170873595
5-propyl-2-(trifluoromethyl)furan-3-carboxylic acid
CID 165441465
2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990637
2-ethyl-5-(2,2,2-trifluoroethylcarbamoyl)furan-3-carboxylic acid
CID 120821091
3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile
CID 2775642
5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222476
2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103230898
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961
2-ethyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]furan-3-carboxylic acid
CID 120821253

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid?
The IUPAC name of 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid (CID 102573471) is 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid.
What is the SMILES notation for 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid?
The canonical SMILES for 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid is CCSC(SCC)=C(Cc1oc(C)cc1C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid?
The InChIKey is NAXYRSFNZGWKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3S2/c1-4-21-13(22-5-2)10(14(15,16)17)7-11-9(12(18)19)6-8(3)20-11/h6H,4-5,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid?
2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid has a molecular weight of 354.42 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid is sourced from PubChem (CID 102573471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).