methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate

C14H13ClO3S — CID 112778806

IUPACmethyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C14H13ClO3S/c1-17-14(16)13-7-6-12(18-13)9-19-8-10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3
InChIKeyWZEUVBVSTWOWHD-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.15
Rot. Bonds5

About methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate

methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate (PubChem CID 112778806) has the molecular formula C14H13ClO3S and a molecular weight of 296.78 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
PubChem CID112778806
Molecular FormulaC14H13ClO3S
Molecular Weight296.78 g/mol
Exact Mass296.03
IUPAC Namemethyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C14H13ClO3S/c1-17-14(16)13-7-6-12(18-13)9-19-8-10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3
InChIKeyWZEUVBVSTWOWHD-UHFFFAOYSA-N
XLogP4.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 114792304
methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
CID 21060435
N-[[5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-yl]methyl]ethanamine
CID 114792502
N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 3358106
N-[[5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-yl]methyl]-2-methylpropan-2-amine
CID 114792588
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
methyl 5-[[4-(4-chlorobenzoyl)phenoxy]methyl]furan-2-carboxylate
CID 7919225
methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate
CID 8009783
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846
methyl 5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylate
CID 950139
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate (CID 112778806) is methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1.
What is the InChIKey of methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate?
The InChIKey is WZEUVBVSTWOWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3S/c1-17-14(16)13-7-6-12(18-13)9-19-8-10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3.
What are the key properties of methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 112778806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).