2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline

C13H16N2O2S3 — CID 71912459

IUPAC2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline
SMILESCS(=O)(=O)c1ccccc1NCCCSc1nccs1
InChIInChI=1S/C13H16N2O2S3/c1-20(16,17)12-6-3-2-5-11(12)14-7-4-9-18-13-15-8-10-19-13/h2-3,5-6,8,10,14H,4,7,9H2,1H3
InChIKeyLMSOUTXPOCWXDP-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.14
Rot. Bonds7

About 2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline

2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline (PubChem CID 71912459) has the molecular formula C13H16N2O2S3 and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline.

Molecular Properties

Compound Name2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline
PubChem CID71912459
Molecular FormulaC13H16N2O2S3
Molecular Weight328.48 g/mol
Exact Mass328.04
IUPAC Name2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline
SMILESCS(=O)(=O)c1ccccc1NCCCSc1nccs1
InChIInChI=1S/C13H16N2O2S3/c1-20(16,17)12-6-3-2-5-11(12)14-7-4-9-18-13-15-8-10-19-13/h2-3,5-6,8,10,14H,4,7,9H2,1H3
InChIKeyLMSOUTXPOCWXDP-UHFFFAOYSA-N
XLogP3.14
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline?
The IUPAC name of 2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline (CID 71912459) is 2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline.
What is the SMILES notation for 2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline?
The canonical SMILES for 2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline is CS(=O)(=O)c1ccccc1NCCCSc1nccs1.
What is the InChIKey of 2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline?
The InChIKey is LMSOUTXPOCWXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S3/c1-20(16,17)12-6-3-2-5-11(12)14-7-4-9-18-13-15-8-10-19-13/h2-3,5-6,8,10,14H,4,7,9H2,1H3.
What are the key properties of 2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline?
2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline has a molecular weight of 328.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline is sourced from PubChem (CID 71912459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).