1-bromo-5-[(sulfinatoamino)methyl]naphthalene

C11H9BrNO2S- — CID 67383098

IUPAC1-bromo-5-[(sulfinatoamino)methyl]naphthalene
SMILESO=S([O-])NCc1cccc2c(Br)cccc12
InChIInChI=1S/C11H10BrNO2S/c12-11-6-2-4-9-8(7-13-16(14)15)3-1-5-10(9)11/h1-6,13H,7H2,(H,14,15)/p-1
InChIKeyWTFNZGJQLKOXBZ-UHFFFAOYSA-M
MW299.17 g/mol
LogP2.49
Rot. Bonds3

About 1-bromo-5-[(sulfinatoamino)methyl]naphthalene

1-bromo-5-[(sulfinatoamino)methyl]naphthalene (PubChem CID 67383098) has the molecular formula C11H9BrNO2S- and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-bromo-5-[(sulfinatoamino)methyl]naphthalene.

Molecular Properties

Compound Name1-bromo-5-[(sulfinatoamino)methyl]naphthalene
PubChem CID67383098
Molecular FormulaC11H9BrNO2S-
Molecular Weight299.17 g/mol
Exact Mass297.95
IUPAC Name1-bromo-5-[(sulfinatoamino)methyl]naphthalene
SMILESO=S([O-])NCc1cccc2c(Br)cccc12
InChIInChI=1S/C11H10BrNO2S/c12-11-6-2-4-9-8(7-13-16(14)15)3-1-5-10(9)11/h1-6,13H,7H2,(H,14,15)/p-1
InChIKeyWTFNZGJQLKOXBZ-UHFFFAOYSA-M
XLogP2.49
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(methylamino)-5-[(sulfinatoamino)methyl]naphthalene
CID 67383141
1-bromo-5-(2-bromoethyl)naphthalene
CID 174470711
1-iodo-5-[(sulfinoamino)methyl]naphthalene
CID 67410527
5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol
CID 158385324
(5-bromonaphthalen-1-yl)methyl-triphenylphosphanium
CID 131887795
(3-bromo-2-methylphenyl)methanesulfinate
CID 174525982
1-acetamido-5-[(sulfinoamino)methyl]naphthalene
CID 123248487
(4-bromoindol-1-yl)methanesulfinate
CID 174857748
1-[3-bromo-2-(2-methylpropoxy)phenyl]-N-methylmethanamine
CID 61389671
1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene
CID 89128026
N-[[3-bromo-2-(2-ethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 82925959
1-bromo-4-[(4-bromonaphthalen-1-yl)methyl]naphthalene
CID 59060546

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[(sulfinatoamino)methyl]naphthalene?
The IUPAC name of 1-bromo-5-[(sulfinatoamino)methyl]naphthalene (CID 67383098) is 1-bromo-5-[(sulfinatoamino)methyl]naphthalene.
What is the SMILES notation for 1-bromo-5-[(sulfinatoamino)methyl]naphthalene?
The canonical SMILES for 1-bromo-5-[(sulfinatoamino)methyl]naphthalene is O=S([O-])NCc1cccc2c(Br)cccc12.
What is the InChIKey of 1-bromo-5-[(sulfinatoamino)methyl]naphthalene?
The InChIKey is WTFNZGJQLKOXBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10BrNO2S/c12-11-6-2-4-9-8(7-13-16(14)15)3-1-5-10(9)11/h1-6,13H,7H2,(H,14,15)/p-1.
What are the key properties of 1-bromo-5-[(sulfinatoamino)methyl]naphthalene?
1-bromo-5-[(sulfinatoamino)methyl]naphthalene has a molecular weight of 299.17 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[(sulfinatoamino)methyl]naphthalene is sourced from PubChem (CID 67383098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).