4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline

C16H17NOS — CID 12943028

IUPAC4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline
SMILESC=CCc1cc(SC)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C16H17NOS/c1-3-4-12-11-15(19-2)9-10-16(12)18-14-7-5-13(17)6-8-14/h3,5-11H,1,4,17H2,2H3
InChIKeyOMHBMPJYDGJOLA-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.51
Rot. Bonds5

About 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline

4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline (PubChem CID 12943028) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline.

Molecular Properties

Compound Name4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline
PubChem CID12943028
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline
SMILESC=CCc1cc(SC)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C16H17NOS/c1-3-4-12-11-15(19-2)9-10-16(12)18-14-7-5-13(17)6-8-14/h3,5-11H,1,4,17H2,2H3
InChIKeyOMHBMPJYDGJOLA-UHFFFAOYSA-N
XLogP4.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline?
The IUPAC name of 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline (CID 12943028) is 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline.
What is the SMILES notation for 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline?
The canonical SMILES for 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline is C=CCc1cc(SC)ccc1Oc1ccc(N)cc1.
What is the InChIKey of 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline?
The InChIKey is OMHBMPJYDGJOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-3-4-12-11-15(19-2)9-10-16(12)18-14-7-5-13(17)6-8-14/h3,5-11H,1,4,17H2,2H3.
What are the key properties of 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline?
4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline has a molecular weight of 271.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline is sourced from PubChem (CID 12943028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).