(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid

C13H8Cl2O3S — CID 43839856

IUPAC(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C13H8Cl2O3S/c14-7-1-3-9(10(15)5-7)11-4-2-8(18-11)6-12(19)13(16)17/h1-6,19H,(H,16,17)/b12-6-
InChIKeyYOOVLMPJMXSZKF-SDQBBNPISA-N
MW315.18 g/mol
LogP4.61
Rot. Bonds3

About (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid

(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid (PubChem CID 43839856) has the molecular formula C13H8Cl2O3S and a molecular weight of 315.18 g/mol. Its IUPAC name is (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
PubChem CID43839856
Molecular FormulaC13H8Cl2O3S
Molecular Weight315.18 g/mol
Exact Mass313.96
IUPAC Name(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C13H8Cl2O3S/c14-7-1-3-9(10(15)5-7)11-4-2-8(18-11)6-12(19)13(16)17/h1-6,19H,(H,16,17)/b12-6-
InChIKeyYOOVLMPJMXSZKF-SDQBBNPISA-N
XLogP4.61
TPSA50.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate
CID 24780934
(Z)-3-[5-(2-fluorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
CID 43839852
(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124658298
2-(2,4-dichlorophenyl)-5-(2-nitro-2-phenylethenyl)furan
CID 2911165
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 73164714
(E)-N-(4-chlorophenyl)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 1179037
2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide
CID 2979672
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate
CID 7430807
(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154587
5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 11514393
N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 6241436

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid (CID 43839856) is (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid?
The InChIKey is YOOVLMPJMXSZKF-SDQBBNPISA-N. The full InChI is InChI=1S/C13H8Cl2O3S/c14-7-1-3-9(10(15)5-7)11-4-2-8(18-11)6-12(19)13(16)17/h1-6,19H,(H,16,17)/b12-6-.
What are the key properties of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid?
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid has a molecular weight of 315.18 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 43839856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).