2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone

C18H19BrOS — CID 60624851

IUPAC2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrOS/c1-18(2,3)14-6-4-13(5-7-14)17(20)12-21-16-10-8-15(19)9-11-16/h4-11H,12H2,1-3H3
InChIKeyVNHFJNGLPIVLPZ-UHFFFAOYSA-N
MW363.32 g/mol
LogP5.72
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone

2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone (PubChem CID 60624851) has the molecular formula C18H19BrOS and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
PubChem CID60624851
Molecular FormulaC18H19BrOS
Molecular Weight363.32 g/mol
Exact Mass362.03
IUPAC Name2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrOS/c1-18(2,3)14-6-4-13(5-7-14)17(20)12-21-16-10-8-15(19)9-11-16/h4-11H,12H2,1-3H3
InChIKeyVNHFJNGLPIVLPZ-UHFFFAOYSA-N
XLogP5.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 66054282
1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 43413563
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19712984
2-(4-bromophenyl)sulfanyl-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43222143
N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22781193
1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 40622916
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone (CID 60624851) is 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone is CC(C)(C)c1ccc(C(=O)CSc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone?
The InChIKey is VNHFJNGLPIVLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrOS/c1-18(2,3)14-6-4-13(5-7-14)17(20)12-21-16-10-8-15(19)9-11-16/h4-11H,12H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone?
2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone has a molecular weight of 363.32 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 60624851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).