2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone

C18H20BrNO2S — CID 143484932

IUPAC2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone
SMILESCCCCOc1ccc(SNc2ccc(C(=O)CBr)cc2)cc1
InChIInChI=1S/C18H20BrNO2S/c1-2-3-12-22-16-8-10-17(11-9-16)23-20-15-6-4-14(5-7-15)18(21)13-19/h4-11,20H,2-3,12-13H2,1H3
InChIKeyWZPUWRSSNRLMEJ-UHFFFAOYSA-N
MW394.33 g/mol
LogP5.56
Rot. Bonds9

About 2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone

2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone (PubChem CID 143484932) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is 2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone
PubChem CID143484932
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Name2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone
SMILESCCCCOc1ccc(SNc2ccc(C(=O)CBr)cc2)cc1
InChIInChI=1S/C18H20BrNO2S/c1-2-3-12-22-16-8-10-17(11-9-16)23-20-15-6-4-14(5-7-15)18(21)13-19/h4-11,20H,2-3,12-13H2,1H3
InChIKeyWZPUWRSSNRLMEJ-UHFFFAOYSA-N
XLogP5.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 86591969
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
butyl 4-(2-bromoacetyl)benzoate
CID 58556885
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
2-bromo-1-[4-(4-ethoxyphenoxy)phenyl]ethanone
CID 141476338
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide
CID 71668805
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone (CID 143484932) is 2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone is CCCCOc1ccc(SNc2ccc(C(=O)CBr)cc2)cc1.
What is the InChIKey of 2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone?
The InChIKey is WZPUWRSSNRLMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-2-3-12-22-16-8-10-17(11-9-16)23-20-15-6-4-14(5-7-15)18(21)13-19/h4-11,20H,2-3,12-13H2,1H3.
What are the key properties of 2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone?
2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone has a molecular weight of 394.33 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone is sourced from PubChem (CID 143484932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).