[2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate

C14H20BrNO3S — CID 129087787

IUPAC[2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate
SMILESCC(COC=O)(NS(=O)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO3S/c1-13(2,3)20(18)16-14(4,9-19-10-17)11-6-5-7-12(15)8-11/h5-8,10,16H,9H2,1-4H3
InChIKeySSEHBFWMPPQHOS-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.89
Rot. Bonds6

About [2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate

[2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate (PubChem CID 129087787) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate
PubChem CID129087787
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name[2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate
SMILESCC(COC=O)(NS(=O)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO3S/c1-13(2,3)20(18)16-14(4,9-19-10-17)11-6-5-7-12(15)8-11/h5-8,10,16H,9H2,1-4H3
InChIKeySSEHBFWMPPQHOS-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate?
The IUPAC name of [2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate (CID 129087787) is [2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate.
What is the SMILES notation for [2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate?
The canonical SMILES for [2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate is CC(COC=O)(NS(=O)C(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate?
The InChIKey is SSEHBFWMPPQHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-13(2,3)20(18)16-14(4,9-19-10-17)11-6-5-7-12(15)8-11/h5-8,10,16H,9H2,1-4H3.
What are the key properties of [2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate?
[2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate has a molecular weight of 362.29 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate is sourced from PubChem (CID 129087787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).