3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol

C16H25NO2S — CID 91165230

IUPAC3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol
SMILESNCCC(O)c1cccc(S(=O)CC2CCCCC2)c1
InChIInChI=1S/C16H25NO2S/c17-10-9-16(18)14-7-4-8-15(11-14)20(19)12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2
InChIKeyUVYUBTXZMPMFKV-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.76
Rot. Bonds6

About 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol

3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol (PubChem CID 91165230) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol
PubChem CID91165230
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol
SMILESNCCC(O)c1cccc(S(=O)CC2CCCCC2)c1
InChIInChI=1S/C16H25NO2S/c17-10-9-16(18)14-7-4-8-15(11-14)20(19)12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2
InChIKeyUVYUBTXZMPMFKV-UHFFFAOYSA-N
XLogP2.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol (CID 91165230) is 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol is NCCC(O)c1cccc(S(=O)CC2CCCCC2)c1.
What is the InChIKey of 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol?
The InChIKey is UVYUBTXZMPMFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c17-10-9-16(18)14-7-4-8-15(11-14)20(19)12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2.
What are the key properties of 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol?
3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol has a molecular weight of 295.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol is sourced from PubChem (CID 91165230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).