2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline

C16H17NOS — CID 102460534

IUPAC2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline
SMILESC=C[C@@H](Sc1ccccc1N)c1ccc(OC)cc1
InChIInChI=1S/C16H17NOS/c1-3-15(12-8-10-13(18-2)11-9-12)19-16-7-5-4-6-14(16)17/h3-11,15H,1,17H2,2H3/t15-/m1/s1
InChIKeyWXVIMJUVIOROPN-OAHLLOKOSA-N
MW271.39 g/mol
LogP4.30
Rot. Bonds5

About 2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline

2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline (PubChem CID 102460534) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline.

Molecular Properties

Compound Name2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline
PubChem CID102460534
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline
SMILESC=C[C@@H](Sc1ccccc1N)c1ccc(OC)cc1
InChIInChI=1S/C16H17NOS/c1-3-15(12-8-10-13(18-2)11-9-12)19-16-7-5-4-6-14(16)17/h3-11,15H,1,17H2,2H3/t15-/m1/s1
InChIKeyWXVIMJUVIOROPN-OAHLLOKOSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline?
The IUPAC name of 2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline (CID 102460534) is 2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline.
What is the SMILES notation for 2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline?
The canonical SMILES for 2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline is C=C[C@@H](Sc1ccccc1N)c1ccc(OC)cc1.
What is the InChIKey of 2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline?
The InChIKey is WXVIMJUVIOROPN-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17NOS/c1-3-15(12-8-10-13(18-2)11-9-12)19-16-7-5-4-6-14(16)17/h3-11,15H,1,17H2,2H3/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline?
2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline has a molecular weight of 271.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline is sourced from PubChem (CID 102460534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).