4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol

C14H18BrNO4S — CID 60882180

IUPAC4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Oc2ccc(Br)cc2CNC2CC2)C1
InChIInChI=1S/C14H18BrNO4S/c15-10-1-4-13(9(5-10)6-16-11-2-3-11)20-14-8-21(18,19)7-12(14)17/h1,4-5,11-12,14,16-17H,2-3,6-8H2
InChIKeyCHDHJAJVWVBLRB-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.24
Rot. Bonds5

About 4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol

4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 60882180) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID60882180
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Oc2ccc(Br)cc2CNC2CC2)C1
InChIInChI=1S/C14H18BrNO4S/c15-10-1-4-13(9(5-10)6-16-11-2-3-11)20-14-8-21(18,19)7-12(14)17/h1,4-5,11-12,14,16-17H,2-3,6-8H2
InChIKeyCHDHJAJVWVBLRB-UHFFFAOYSA-N
XLogP1.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924079
4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102946444
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102947240
4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107695902
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120
4-[4-fluoro-2-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107698615
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 104646884
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 43277676
4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-N-methylbutanamide
CID 63890091
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
1-[4-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43224255

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol (CID 60882180) is 4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(Oc2ccc(Br)cc2CNC2CC2)C1.
What is the InChIKey of 4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is CHDHJAJVWVBLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c15-10-1-4-13(9(5-10)6-16-11-2-3-11)20-14-8-21(18,19)7-12(14)17/h1,4-5,11-12,14,16-17H,2-3,6-8H2.
What are the key properties of 4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol?
4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 376.27 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60882180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).