1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine

C14H21NO2S2 — CID 117482499

IUPAC1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine
SMILESCSc1ccc(C2(N)CCCCC2)cc1S(C)(=O)=O
InChIInChI=1S/C14H21NO2S2/c1-18-12-7-6-11(10-13(12)19(2,16)17)14(15)8-4-3-5-9-14/h6-7,10H,3-5,8-9,15H2,1-2H3
InChIKeyLJCICIFMYGOVSO-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.93
Rot. Bonds3

About 1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine

1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine (PubChem CID 117482499) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine
PubChem CID117482499
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine
SMILESCSc1ccc(C2(N)CCCCC2)cc1S(C)(=O)=O
InChIInChI=1S/C14H21NO2S2/c1-18-12-7-6-11(10-13(12)19(2,16)17)14(15)8-4-3-5-9-14/h6-7,10H,3-5,8-9,15H2,1-2H3
InChIKeyLJCICIFMYGOVSO-UHFFFAOYSA-N
XLogP2.93
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine?
The IUPAC name of 1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine (CID 117482499) is 1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine?
The canonical SMILES for 1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine is CSc1ccc(C2(N)CCCCC2)cc1S(C)(=O)=O.
What is the InChIKey of 1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine?
The InChIKey is LJCICIFMYGOVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-18-12-7-6-11(10-13(12)19(2,16)17)14(15)8-4-3-5-9-14/h6-7,10H,3-5,8-9,15H2,1-2H3.
What are the key properties of 1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine?
1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine has a molecular weight of 299.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine is sourced from PubChem (CID 117482499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).