4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde

C14H15NO4S — CID 123539876

IUPAC4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1SCCn1c(O)ccc1O
InChIInChI=1S/C14H15NO4S/c1-19-11-8-10(9-16)2-3-12(11)20-7-6-15-13(17)4-5-14(15)18/h2-5,8-9,17-18H,6-7H2,1H3
InChIKeySVRBYPNYMPVJIB-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.51
Rot. Bonds6

About 4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde

4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde (PubChem CID 123539876) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde
PubChem CID123539876
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1SCCn1c(O)ccc1O
InChIInChI=1S/C14H15NO4S/c1-19-11-8-10(9-16)2-3-12(11)20-7-6-15-13(17)4-5-14(15)18/h2-5,8-9,17-18H,6-7H2,1H3
InChIKeySVRBYPNYMPVJIB-UHFFFAOYSA-N
XLogP2.51
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
CID 130345281
CID 130345281
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381
3-fluoro-4-(2-methoxyethylsulfanyl)benzaldehyde
CID 63803553
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 139058422
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983
furan;4-hydroxy-3-methoxybenzaldehyde
CID 174443799

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde?
The IUPAC name of 4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde (CID 123539876) is 4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1SCCn1c(O)ccc1O.
What is the InChIKey of 4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde?
The InChIKey is SVRBYPNYMPVJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-19-11-8-10(9-16)2-3-12(11)20-7-6-15-13(17)4-5-14(15)18/h2-5,8-9,17-18H,6-7H2,1H3.
What are the key properties of 4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde?
4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde has a molecular weight of 293.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde is sourced from PubChem (CID 123539876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).