2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol

C12H16BrNOS — CID 63809624

IUPAC2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol
SMILESOCCSc1cc(Br)ccc1CNC1CC1
InChIInChI=1S/C12H16BrNOS/c13-10-2-1-9(8-14-11-3-4-11)12(7-10)16-6-5-15/h1-2,7,11,14-15H,3-6,8H2
InChIKeyWIBFWLXMTVHRBO-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.79
Rot. Bonds6

About 2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol

2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol (PubChem CID 63809624) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol
PubChem CID63809624
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol
SMILESOCCSc1cc(Br)ccc1CNC1CC1
InChIInChI=1S/C12H16BrNOS/c13-10-2-1-9(8-14-11-3-4-11)12(7-10)16-6-5-15/h1-2,7,11,14-15H,3-6,8H2
InChIKeyWIBFWLXMTVHRBO-UHFFFAOYSA-N
XLogP2.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol?
The IUPAC name of 2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol (CID 63809624) is 2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol.
What is the SMILES notation for 2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol?
The canonical SMILES for 2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol is OCCSc1cc(Br)ccc1CNC1CC1.
What is the InChIKey of 2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol?
The InChIKey is WIBFWLXMTVHRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-10-2-1-9(8-14-11-3-4-11)12(7-10)16-6-5-15/h1-2,7,11,14-15H,3-6,8H2.
What are the key properties of 2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol?
2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol has a molecular weight of 302.24 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol is sourced from PubChem (CID 63809624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).