3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline

C16H17NOS — CID 116516626

IUPAC3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline
SMILESCOc1cc(N)ccc1SC1CC1c1ccccc1
InChIInChI=1S/C16H17NOS/c1-18-14-9-12(17)7-8-15(14)19-16-10-13(16)11-5-3-2-4-6-11/h2-9,13,16H,10,17H2,1H3
InChIKeyOJRCODUAXVAKFJ-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.93
Rot. Bonds4

About 3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline

3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline (PubChem CID 116516626) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline.

Molecular Properties

Compound Name3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline
PubChem CID116516626
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline
SMILESCOc1cc(N)ccc1SC1CC1c1ccccc1
InChIInChI=1S/C16H17NOS/c1-18-14-9-12(17)7-8-15(14)19-16-10-13(16)11-5-3-2-4-6-11/h2-9,13,16H,10,17H2,1H3
InChIKeyOJRCODUAXVAKFJ-UHFFFAOYSA-N
XLogP3.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline?
The IUPAC name of 3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline (CID 116516626) is 3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline.
What is the SMILES notation for 3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline?
The canonical SMILES for 3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline is COc1cc(N)ccc1SC1CC1c1ccccc1.
What is the InChIKey of 3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline?
The InChIKey is OJRCODUAXVAKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-18-14-9-12(17)7-8-15(14)19-16-10-13(16)11-5-3-2-4-6-11/h2-9,13,16H,10,17H2,1H3.
What are the key properties of 3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline?
3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline has a molecular weight of 271.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline is sourced from PubChem (CID 116516626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).