3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline

C16H18BrNS — CID 60792147

IUPAC3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline
SMILESCC(C)c1ccc(SCc2ccc(N)cc2Br)cc1
InChIInChI=1S/C16H18BrNS/c1-11(2)12-4-7-15(8-5-12)19-10-13-3-6-14(18)9-16(13)17/h3-9,11H,10,18H2,1-2H3
InChIKeyVBUYGINKABNHPB-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.45
Rot. Bonds4

About 3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline

3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline (PubChem CID 60792147) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is 3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline
PubChem CID60792147
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline
SMILESCC(C)c1ccc(SCc2ccc(N)cc2Br)cc1
InChIInChI=1S/C16H18BrNS/c1-11(2)12-4-7-15(8-5-12)19-10-13-3-6-14(18)9-16(13)17/h3-9,11H,10,18H2,1-2H3
InChIKeyVBUYGINKABNHPB-UHFFFAOYSA-N
XLogP5.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline?
The IUPAC name of 3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline (CID 60792147) is 3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline is CC(C)c1ccc(SCc2ccc(N)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline?
The InChIKey is VBUYGINKABNHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c1-11(2)12-4-7-15(8-5-12)19-10-13-3-6-14(18)9-16(13)17/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline?
3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline has a molecular weight of 336.30 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 60792147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).