5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline

C12H17NO3S2 — CID 55140525

IUPAC5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline
SMILESCS(=O)(=O)c1ccc(SC2CCOCC2)c(N)c1
InChIInChI=1S/C12H17NO3S2/c1-18(14,15)10-2-3-12(11(13)8-10)17-9-4-6-16-7-5-9/h2-3,8-9H,4-7,13H2,1H3
InChIKeyCMJMJLZKIUQPKO-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.94
Rot. Bonds3

About 5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline

5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline (PubChem CID 55140525) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline
PubChem CID55140525
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline
SMILESCS(=O)(=O)c1ccc(SC2CCOCC2)c(N)c1
InChIInChI=1S/C12H17NO3S2/c1-18(14,15)10-2-3-12(11(13)8-10)17-9-4-6-16-7-5-9/h2-3,8-9H,4-7,13H2,1H3
InChIKeyCMJMJLZKIUQPKO-UHFFFAOYSA-N
XLogP1.94
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine
CID 43609787
2-amino-5-methylsulfonyl-N-(oxan-4-yl)benzenesulfonamide
CID 62145782
4-methoxy-2-(oxan-4-ylsulfanyl)aniline
CID 79518481
4-amino-N,N-dimethyl-3-(oxan-4-ylsulfanyl)benzamide
CID 63358660
2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448247
2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448248
5-methylsulfonyl-2-pentylsulfanylaniline
CID 107747722
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
4-(4-bromo-2-nitrophenyl)sulfanyloxane
CID 62991760
1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine
CID 114110446
1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 62996268
1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448004

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline?
The IUPAC name of 5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline (CID 55140525) is 5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline.
What is the SMILES notation for 5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline?
The canonical SMILES for 5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline is CS(=O)(=O)c1ccc(SC2CCOCC2)c(N)c1.
What is the InChIKey of 5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline?
The InChIKey is CMJMJLZKIUQPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-18(14,15)10-2-3-12(11(13)8-10)17-9-4-6-16-7-5-9/h2-3,8-9H,4-7,13H2,1H3.
What are the key properties of 5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline?
5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline has a molecular weight of 287.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline is sourced from PubChem (CID 55140525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).