4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine

C15H26N2O2S — CID 142000955

IUPAC4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine
SMILESCNCCN.Cc1cc(OCCCC=O)cc(C)c1S
InChIInChI=1S/C12H16O2S.C3H10N2/c1-9-7-11(8-10(2)12(9)15)14-6-4-3-5-13;1-5-3-2-4/h5,7-8,15H,3-4,6H2,1-2H3;5H,2-4H2,1H3
InChIKeyMSQWOVBVYUMQHO-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.11
Rot. Bonds7

About 4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine

4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine (PubChem CID 142000955) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine
PubChem CID142000955
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine
SMILESCNCCN.Cc1cc(OCCCC=O)cc(C)c1S
InChIInChI=1S/C12H16O2S.C3H10N2/c1-9-7-11(8-10(2)12(9)15)14-6-4-3-5-13;1-5-3-2-4/h5,7-8,15H,3-4,6H2,1-2H3;5H,2-4H2,1H3
InChIKeyMSQWOVBVYUMQHO-UHFFFAOYSA-N
XLogP2.11
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine?
The IUPAC name of 4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine (CID 142000955) is 4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine.
What is the SMILES notation for 4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine?
The canonical SMILES for 4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine is CNCCN.Cc1cc(OCCCC=O)cc(C)c1S.
What is the InChIKey of 4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine?
The InChIKey is MSQWOVBVYUMQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S.C3H10N2/c1-9-7-11(8-10(2)12(9)15)14-6-4-3-5-13;1-5-3-2-4/h5,7-8,15H,3-4,6H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of 4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine?
4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine has a molecular weight of 298.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine is sourced from PubChem (CID 142000955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).