4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol

C13H19NOS2 — CID 59067602

IUPAC4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol
SMILESC[C@@H](N)Cc1ccc(O)c(C2SCCCS2)c1
InChIInChI=1S/C13H19NOS2/c1-9(14)7-10-3-4-12(15)11(8-10)13-16-5-2-6-17-13/h3-4,8-9,13,15H,2,5-7,14H2,1H3/t9-/m1/s1
InChIKeySXIFICZOTVIYGW-SECBINFHSA-N
MW269.43 g/mol
LogP3.15
Rot. Bonds3

About 4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol

4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol (PubChem CID 59067602) has the molecular formula C13H19NOS2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol.

Molecular Properties

Compound Name4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol
PubChem CID59067602
Molecular FormulaC13H19NOS2
Molecular Weight269.43 g/mol
Exact Mass269.09
IUPAC Name4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol
SMILESC[C@@H](N)Cc1ccc(O)c(C2SCCCS2)c1
InChIInChI=1S/C13H19NOS2/c1-9(14)7-10-3-4-12(15)11(8-10)13-16-5-2-6-17-13/h3-4,8-9,13,15H,2,5-7,14H2,1H3/t9-/m1/s1
InChIKeySXIFICZOTVIYGW-SECBINFHSA-N
XLogP3.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol?
The IUPAC name of 4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol (CID 59067602) is 4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol.
What is the SMILES notation for 4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol?
The canonical SMILES for 4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol is C[C@@H](N)Cc1ccc(O)c(C2SCCCS2)c1.
What is the InChIKey of 4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol?
The InChIKey is SXIFICZOTVIYGW-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-9(14)7-10-3-4-12(15)11(8-10)13-16-5-2-6-17-13/h3-4,8-9,13,15H,2,5-7,14H2,1H3/t9-/m1/s1.
What are the key properties of 4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol?
4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol has a molecular weight of 269.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-aminopropyl]-2-(1,3-dithian-2-yl)phenol is sourced from PubChem (CID 59067602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).