N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide

C17H17NO3S — CID 154933855

IUPACN-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide
SMILESCOc1cc(C)c(Sc2ccccc2C=O)c(CNC=O)c1
InChIInChI=1S/C17H17NO3S/c1-12-7-15(21-2)8-14(9-18-11-20)17(12)22-16-6-4-3-5-13(16)10-19/h3-8,10-11H,9H2,1-2H3,(H,18,20)
InChIKeyRHDKHTXVZABLTF-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.21
Rot. Bonds7

About N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide

N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide (PubChem CID 154933855) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide
PubChem CID154933855
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide
SMILESCOc1cc(C)c(Sc2ccccc2C=O)c(CNC=O)c1
InChIInChI=1S/C17H17NO3S/c1-12-7-15(21-2)8-14(9-18-11-20)17(12)22-16-6-4-3-5-13(16)10-19/h3-8,10-11H,9H2,1-2H3,(H,18,20)
InChIKeyRHDKHTXVZABLTF-UHFFFAOYSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide?
The IUPAC name of N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide (CID 154933855) is N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide.
What is the SMILES notation for N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide?
The canonical SMILES for N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide is COc1cc(C)c(Sc2ccccc2C=O)c(CNC=O)c1.
What is the InChIKey of N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide?
The InChIKey is RHDKHTXVZABLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-7-15(21-2)8-14(9-18-11-20)17(12)22-16-6-4-3-5-13(16)10-19/h3-8,10-11H,9H2,1-2H3,(H,18,20).
What are the key properties of N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide?
N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide has a molecular weight of 315.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-formylphenyl)sulfanyl-5-methoxy-3-methylphenyl]methyl]formamide is sourced from PubChem (CID 154933855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).