methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate

C14H12O3S2 — CID 11779113

IUPACmethyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccsc2C=O)cc1
InChIInChI=1S/C14H12O3S2/c1-17-14(16)11-4-2-10(3-5-11)9-19-12-6-7-18-13(12)8-15/h2-8H,9H2,1H3
InChIKeyUEHMEVLMZUZHOG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.64
Rot. Bonds5

About methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate

methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate (PubChem CID 11779113) has the molecular formula C14H12O3S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate
PubChem CID11779113
Molecular FormulaC14H12O3S2
Molecular Weight292.38 g/mol
Exact Mass292.02
IUPAC Namemethyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccsc2C=O)cc1
InChIInChI=1S/C14H12O3S2/c1-17-14(16)11-4-2-10(3-5-11)9-19-12-6-7-18-13(12)8-15/h2-8H,9H2,1H3
InChIKeyUEHMEVLMZUZHOG-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
methyl 4-(2-oxoethylsulfanyl)benzoate
CID 11557543
methyl 4-(4-oxobut-2-enyl)benzoate
CID 175523565
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
(3-benzylsulfanylthiophen-2-yl) methyl carbonate
CID 22362910
methyl 4-[[5-[(3-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944051
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate (CID 11779113) is methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccsc2C=O)cc1.
What is the InChIKey of methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate?
The InChIKey is UEHMEVLMZUZHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S2/c1-17-14(16)11-4-2-10(3-5-11)9-19-12-6-7-18-13(12)8-15/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate has a molecular weight of 292.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 11779113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).