3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline

C16H17NS — CID 43153047

IUPAC3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
SMILESNc1cccc(CSc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C16H17NS/c17-15-6-1-3-12(9-15)11-18-16-8-7-13-4-2-5-14(13)10-16/h1,3,6-10H,2,4-5,11,17H2
InChIKeyCRCHGGFTNRINAL-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.05
Rot. Bonds3

About 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline

3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline (PubChem CID 43153047) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
PubChem CID43153047
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
SMILESNc1cccc(CSc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C16H17NS/c17-15-6-1-3-12(9-15)11-18-16-8-7-13-4-2-5-14(13)10-16/h1,3,6-10H,2,4-5,11,17H2
InChIKeyCRCHGGFTNRINAL-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline (CID 43153047) is 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline is Nc1cccc(CSc2ccc3c(c2)CCC3)c1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
The InChIKey is CRCHGGFTNRINAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c17-15-6-1-3-12(9-15)11-18-16-8-7-13-4-2-5-14(13)10-16/h1,3,6-10H,2,4-5,11,17H2.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline has a molecular weight of 255.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline is sourced from PubChem (CID 43153047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).