[3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine

C10H12BrNO3S — CID 117491307

IUPAC[3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine
SMILESNCc1ccc(OC2CS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C10H12BrNO3S/c11-9-3-7(4-12)1-2-10(9)15-8-5-16(13,14)6-8/h1-3,8H,4-6,12H2
InChIKeyGTPFCMHFRPZWCF-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.08
Rot. Bonds3

About [3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine

[3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine (PubChem CID 117491307) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is [3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine
PubChem CID117491307
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name[3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine
SMILESNCc1ccc(OC2CS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C10H12BrNO3S/c11-9-3-7(4-12)1-2-10(9)15-8-5-16(13,14)6-8/h1-3,8H,4-6,12H2
InChIKeyGTPFCMHFRPZWCF-UHFFFAOYSA-N
XLogP1.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde
CID 117490348
3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine
CID 117459739
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]-2-methylpropan-2-amine
CID 117482437
(3-bromo-4-cyclopentyloxyphenyl)methanol
CID 63051302
2-bromo-4-(bromomethyl)-1-cyclohexyloxybenzene
CID 63535060
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
[3-bromo-4-(trideuteriomethoxy)phenyl]methanamine
CID 155798142
[3-bromo-4-(cyclohexylmethoxy)phenyl]methanamine
CID 63046526
3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677
(3-bromo-4-phenoxyphenyl)methanamine
CID 82797010
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
CID 117463616

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine?
The IUPAC name of [3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine (CID 117491307) is [3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine?
The canonical SMILES for [3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine is NCc1ccc(OC2CS(=O)(=O)C2)c(Br)c1.
What is the InChIKey of [3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine?
The InChIKey is GTPFCMHFRPZWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c11-9-3-7(4-12)1-2-10(9)15-8-5-16(13,14)6-8/h1-3,8H,4-6,12H2.
What are the key properties of [3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine?
[3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine has a molecular weight of 306.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine is sourced from PubChem (CID 117491307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).