(1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

C20H35NOS — CID 657255

IUPAC(1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
SMILESCCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1
InChIKeyBFCDFTHTSVTWOG-YLJYHZDGSA-N
MW337.57 g/mol
LogP5.56
Rot. Bonds12

About (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

(1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol (PubChem CID 657255) has the molecular formula C20H35NOS and a molecular weight of 337.57 g/mol. Its IUPAC name is (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
PubChem CID657255
Molecular FormulaC20H35NOS
Molecular Weight337.57 g/mol
Exact Mass337.24
IUPAC Name(1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
SMILESCCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1
InChIKeyBFCDFTHTSVTWOG-YLJYHZDGSA-N
XLogP5.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
The IUPAC name of (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol (CID 657255) is (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
The canonical SMILES for (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol is CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1.
What is the InChIKey of (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
The InChIKey is BFCDFTHTSVTWOG-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1.
What are the key properties of (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
(1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol has a molecular weight of 337.57 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 657255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).