(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

C13H12O3S2 — CID 114000904

IUPAC(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1occc1SCc1cc(/C=C/C(=O)O)cs1
InChIInChI=1S/C13H12O3S2/c1-9-12(4-5-16-9)18-8-11-6-10(7-17-11)2-3-13(14)15/h2-7H,8H2,1H3,(H,14,15)/b3-2+
InChIKeyWFUFKCAFMWWURO-NSCUHMNNSA-N
MW280.37 g/mol
LogP4.04
Rot. Bonds5

About (E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 114000904) has the molecular formula C13H12O3S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID114000904
Molecular FormulaC13H12O3S2
Molecular Weight280.37 g/mol
Exact Mass280.02
IUPAC Name(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1occc1SCc1cc(/C=C/C(=O)O)cs1
InChIInChI=1S/C13H12O3S2/c1-9-12(4-5-16-9)18-8-11-6-10(7-17-11)2-3-13(14)15/h2-7H,8H2,1H3,(H,14,15)/b3-2+
InChIKeyWFUFKCAFMWWURO-NSCUHMNNSA-N
XLogP4.04
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919010
3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919008
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76938701
(E)-3-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 106924535
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918815
3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919013
(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 107781559
3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77112725
3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76996239
3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77004764
(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 107786483

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (CID 114000904) is (E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is Cc1occc1SCc1cc(/C=C/C(=O)O)cs1.
What is the InChIKey of (E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is WFUFKCAFMWWURO-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H12O3S2/c1-9-12(4-5-16-9)18-8-11-6-10(7-17-11)2-3-13(14)15/h2-7H,8H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 280.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 114000904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).