(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid

C10H12O3S — CID 107779015

IUPAC(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CSc1ccoc1C
InChIInChI=1S/C10H12O3S/c1-7(5-10(11)12)6-14-9-3-4-13-8(9)2/h3-5H,6H2,1-2H3,(H,11,12)/b7-5-
InChIKeyWMDKYHYNXZATQD-ALCCZGGFSA-N
MW212.27 g/mol
LogP2.71
Rot. Bonds4

About (Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid

(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid (PubChem CID 107779015) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is (Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid
PubChem CID107779015
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CSc1ccoc1C
InChIInChI=1S/C10H12O3S/c1-7(5-10(11)12)6-14-9-3-4-13-8(9)2/h3-5H,6H2,1-2H3,(H,11,12)/b7-5-
InChIKeyWMDKYHYNXZATQD-ALCCZGGFSA-N
XLogP2.71
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone
CID 86799287
1-(2-methylfuran-3-yl)sulfanyl-3-phenylpropan-2-one
CID 107781253
4-(2-chlorophenyl)sulfanyl-3-methylbut-2-enoic acid
CID 76975138
4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid
CID 77005662
2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779054
2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779028
3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid
CID 77006372
(2-methylfuran-3-yl)sulfanyl acetate
CID 174510836
methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate
CID 104922731
1-(2,4-dichlorophenyl)-2-(2-methylfuran-3-yl)sulfanylethanone
CID 107781186
trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide
CID 107781463
(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 114000904

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid (CID 107779015) is (Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid is C/C(=C/C(=O)O)CSc1ccoc1C.
What is the InChIKey of (Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid?
The InChIKey is WMDKYHYNXZATQD-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H12O3S/c1-7(5-10(11)12)6-14-9-3-4-13-8(9)2/h3-5H,6H2,1-2H3,(H,11,12)/b7-5-.
What are the key properties of (Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid?
(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid has a molecular weight of 212.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid is sourced from PubChem (CID 107779015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).