2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol

C16H25NO3S — CID 143954812

IUPAC2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol
SMILESNCCC(O)c1cc(S(=O)CC2CCCCC2)ccc1O
InChIInChI=1S/C16H25NO3S/c17-9-8-16(19)14-10-13(6-7-15(14)18)21(20)11-12-4-2-1-3-5-12/h6-7,10,12,16,18-19H,1-5,8-9,11,17H2
InChIKeyIYNAKMSYXAYHSD-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.46
Rot. Bonds6

About 2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol

2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol (PubChem CID 143954812) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol.

Molecular Properties

Compound Name2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol
PubChem CID143954812
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol
SMILESNCCC(O)c1cc(S(=O)CC2CCCCC2)ccc1O
InChIInChI=1S/C16H25NO3S/c17-9-8-16(19)14-10-13(6-7-15(14)18)21(20)11-12-4-2-1-3-5-12/h6-7,10,12,16,18-19H,1-5,8-9,11,17H2
InChIKeyIYNAKMSYXAYHSD-UHFFFAOYSA-N
XLogP2.46
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol?
The IUPAC name of 2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol (CID 143954812) is 2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol.
What is the SMILES notation for 2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol?
The canonical SMILES for 2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol is NCCC(O)c1cc(S(=O)CC2CCCCC2)ccc1O.
What is the InChIKey of 2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol?
The InChIKey is IYNAKMSYXAYHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c17-9-8-16(19)14-10-13(6-7-15(14)18)21(20)11-12-4-2-1-3-5-12/h6-7,10,12,16,18-19H,1-5,8-9,11,17H2.
What are the key properties of 2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol?
2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol has a molecular weight of 311.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol is sourced from PubChem (CID 143954812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).