3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one

C17H25NO2S — CID 123882570

IUPAC3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one
SMILESCc1cc(C(=O)CCN)cc(S(=O)CC2CCCCC2)c1
InChIInChI=1S/C17H25NO2S/c1-13-9-15(17(19)7-8-18)11-16(10-13)21(20)12-14-5-3-2-4-6-14/h9-11,14H,2-8,12,18H2,1H3
InChIKeyICYOAIUANRVZHM-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.21
Rot. Bonds6

About 3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one

3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one (PubChem CID 123882570) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one
PubChem CID123882570
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one
SMILESCc1cc(C(=O)CCN)cc(S(=O)CC2CCCCC2)c1
InChIInChI=1S/C17H25NO2S/c1-13-9-15(17(19)7-8-18)11-16(10-13)21(20)12-14-5-3-2-4-6-14/h9-11,14H,2-8,12,18H2,1H3
InChIKeyICYOAIUANRVZHM-UHFFFAOYSA-N
XLogP3.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one (CID 123882570) is 3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one is Cc1cc(C(=O)CCN)cc(S(=O)CC2CCCCC2)c1.
What is the InChIKey of 3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one?
The InChIKey is ICYOAIUANRVZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-9-15(17(19)7-8-18)11-16(10-13)21(20)12-14-5-3-2-4-6-14/h9-11,14H,2-8,12,18H2,1H3.
What are the key properties of 3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one?
3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one has a molecular weight of 307.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(cyclohexylmethylsulfinyl)-5-methylphenyl]propan-1-one is sourced from PubChem (CID 123882570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).