2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline

C16H17BrN2O2S — CID 11245997

IUPAC2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline
SMILESCCC(C(Sc1ccccc1N)c1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H17BrN2O2S/c1-2-14(19(20)21)16(11-7-9-12(17)10-8-11)22-15-6-4-3-5-13(15)18/h3-10,14,16H,2,18H2,1H3
InChIKeyPRWWNGYNCXTTAW-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.92
Rot. Bonds6

About 2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline

2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline (PubChem CID 11245997) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline
PubChem CID11245997
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline
SMILESCCC(C(Sc1ccccc1N)c1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H17BrN2O2S/c1-2-14(19(20)21)16(11-7-9-12(17)10-8-11)22-15-6-4-3-5-13(15)18/h3-10,14,16H,2,18H2,1H3
InChIKeyPRWWNGYNCXTTAW-UHFFFAOYSA-N
XLogP4.92
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline?
The IUPAC name of 2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline (CID 11245997) is 2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline is CCC(C(Sc1ccccc1N)c1ccc(Br)cc1)[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline?
The InChIKey is PRWWNGYNCXTTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-2-14(19(20)21)16(11-7-9-12(17)10-8-11)22-15-6-4-3-5-13(15)18/h3-10,14,16H,2,18H2,1H3.
What are the key properties of 2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline?
2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline has a molecular weight of 381.30 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2-nitrobutyl]sulfanylaniline is sourced from PubChem (CID 11245997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).