4-methylsulfonyl-N-(thian-4-ylmethyl)aniline

C13H19NO2S2 — CID 113412268

IUPAC4-methylsulfonyl-N-(thian-4-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCC2CCSCC2)cc1
InChIInChI=1S/C13H19NO2S2/c1-18(15,16)13-4-2-12(3-5-13)14-10-11-6-8-17-9-7-11/h2-5,11,14H,6-10H2,1H3
InChIKeyJHWIUULAXIWSME-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.65
Rot. Bonds4

About 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline

4-methylsulfonyl-N-(thian-4-ylmethyl)aniline (PubChem CID 113412268) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-(thian-4-ylmethyl)aniline
PubChem CID113412268
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name4-methylsulfonyl-N-(thian-4-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCC2CCSCC2)cc1
InChIInChI=1S/C13H19NO2S2/c1-18(15,16)13-4-2-12(3-5-13)14-10-11-6-8-17-9-7-11/h2-5,11,14H,6-10H2,1H3
InChIKeyJHWIUULAXIWSME-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline?
The IUPAC name of 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline (CID 113412268) is 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline.
What is the SMILES notation for 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline?
The canonical SMILES for 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline is CS(=O)(=O)c1ccc(NCC2CCSCC2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline?
The InChIKey is JHWIUULAXIWSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-18(15,16)13-4-2-12(3-5-13)14-10-11-6-8-17-9-7-11/h2-5,11,14H,6-10H2,1H3.
What are the key properties of 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline?
4-methylsulfonyl-N-(thian-4-ylmethyl)aniline has a molecular weight of 285.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline is sourced from PubChem (CID 113412268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).