2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline

C14H21NO3S2 — CID 81181759

IUPAC2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline
SMILESCc1cc(S(=O)C2CCCC(S(C)(=O)=O)C2)ccc1N
InChIInChI=1S/C14H21NO3S2/c1-10-8-12(6-7-14(10)15)19(16)11-4-3-5-13(9-11)20(2,17)18/h6-8,11,13H,3-5,9,15H2,1-2H3
InChIKeyFVNVQUIRMGSSIA-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.04
Rot. Bonds3

About 2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline

2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline (PubChem CID 81181759) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline.

Molecular Properties

Compound Name2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline
PubChem CID81181759
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline
SMILESCc1cc(S(=O)C2CCCC(S(C)(=O)=O)C2)ccc1N
InChIInChI=1S/C14H21NO3S2/c1-10-8-12(6-7-14(10)15)19(16)11-4-3-5-13(9-11)20(2,17)18/h6-8,11,13H,3-5,9,15H2,1-2H3
InChIKeyFVNVQUIRMGSSIA-UHFFFAOYSA-N
XLogP2.04
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline?
The IUPAC name of 2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline (CID 81181759) is 2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline.
What is the SMILES notation for 2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline?
The canonical SMILES for 2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline is Cc1cc(S(=O)C2CCCC(S(C)(=O)=O)C2)ccc1N.
What is the InChIKey of 2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline?
The InChIKey is FVNVQUIRMGSSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-10-8-12(6-7-14(10)15)19(16)11-4-3-5-13(9-11)20(2,17)18/h6-8,11,13H,3-5,9,15H2,1-2H3.
What are the key properties of 2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline?
2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline has a molecular weight of 315.46 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylsulfonylcyclohexyl)sulfinylaniline is sourced from PubChem (CID 81181759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).