2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde

C15H15NOS — CID 135353844

IUPAC2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde
SMILESCc1cccc(CN)c1-c1c(S)cccc1C=O
InChIInChI=1S/C15H15NOS/c1-10-4-2-5-11(8-16)14(10)15-12(9-17)6-3-7-13(15)18/h2-7,9,18H,8,16H2,1H3
InChIKeyCNBUTMRJNHRSQV-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.22
Rot. Bonds3

About 2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde

2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde (PubChem CID 135353844) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde
PubChem CID135353844
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde
SMILESCc1cccc(CN)c1-c1c(S)cccc1C=O
InChIInChI=1S/C15H15NOS/c1-10-4-2-5-11(8-16)14(10)15-12(9-17)6-3-7-13(15)18/h2-7,9,18H,8,16H2,1H3
InChIKeyCNBUTMRJNHRSQV-UHFFFAOYSA-N
XLogP3.22
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde?
The IUPAC name of 2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde (CID 135353844) is 2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde.
What is the SMILES notation for 2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde?
The canonical SMILES for 2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde is Cc1cccc(CN)c1-c1c(S)cccc1C=O.
What is the InChIKey of 2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde?
The InChIKey is CNBUTMRJNHRSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-10-4-2-5-11(8-16)14(10)15-12(9-17)6-3-7-13(15)18/h2-7,9,18H,8,16H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde?
2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde has a molecular weight of 257.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde is sourced from PubChem (CID 135353844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).