3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol

C16H25NO2S — CID 59280875

IUPAC3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol
SMILESNCCC(O)c1cc(O)cc(SCC2CCCCC2)c1
InChIInChI=1S/C16H25NO2S/c17-7-6-16(19)13-8-14(18)10-15(9-13)20-11-12-4-2-1-3-5-12/h8-10,12,16,18-19H,1-7,11,17H2
InChIKeyPVPCKFWFJVHQJF-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.45
Rot. Bonds6

About 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol

3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol (PubChem CID 59280875) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol.

Molecular Properties

Compound Name3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol
PubChem CID59280875
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol
SMILESNCCC(O)c1cc(O)cc(SCC2CCCCC2)c1
InChIInChI=1S/C16H25NO2S/c17-7-6-16(19)13-8-14(18)10-15(9-13)20-11-12-4-2-1-3-5-12/h8-10,12,16,18-19H,1-7,11,17H2
InChIKeyPVPCKFWFJVHQJF-UHFFFAOYSA-N
XLogP3.45
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol?
The IUPAC name of 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol (CID 59280875) is 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol.
What is the SMILES notation for 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol?
The canonical SMILES for 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol is NCCC(O)c1cc(O)cc(SCC2CCCCC2)c1.
What is the InChIKey of 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol?
The InChIKey is PVPCKFWFJVHQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c17-7-6-16(19)13-8-14(18)10-15(9-13)20-11-12-4-2-1-3-5-12/h8-10,12,16,18-19H,1-7,11,17H2.
What are the key properties of 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol?
3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol has a molecular weight of 295.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfanyl)phenol is sourced from PubChem (CID 59280875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).