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

C16H17NS — CID 116516620

IUPAC4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline
SMILESCc1ccc(N)cc1SC1CC1c1ccccc1
InChIInChI=1S/C16H17NS/c1-11-7-8-13(17)9-15(11)18-16-10-14(16)12-5-3-2-4-6-12/h2-9,14,16H,10,17H2,1H3
InChIKeyCWRDABXYPOXFOO-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.23
Rot. Bonds3

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

4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline (PubChem CID 116516620) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline.

Molecular Properties

Compound Name4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline
PubChem CID116516620
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline
SMILESCc1ccc(N)cc1SC1CC1c1ccccc1
InChIInChI=1S/C16H17NS/c1-11-7-8-13(17)9-15(11)18-16-10-14(16)12-5-3-2-4-6-12/h2-9,14,16H,10,17H2,1H3
InChIKeyCWRDABXYPOXFOO-UHFFFAOYSA-N
XLogP4.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline?
The IUPAC name of 4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline (CID 116516620) is 4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline.
What is the SMILES notation for 4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline?
The canonical SMILES for 4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline is Cc1ccc(N)cc1SC1CC1c1ccccc1.
What is the InChIKey of 4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline?
The InChIKey is CWRDABXYPOXFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c1-11-7-8-13(17)9-15(11)18-16-10-14(16)12-5-3-2-4-6-12/h2-9,14,16H,10,17H2,1H3.
What are the key properties of 4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline?
4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline has a molecular weight of 255.39 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenylcyclopropyl)sulfanylaniline is sourced from PubChem (CID 116516620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).