1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone

C18H19BrOS — CID 43413563

IUPAC1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone
SMILESCC(C)(C)c1ccc(SCC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C18H19BrOS/c1-18(2,3)13-8-10-14(11-9-13)21-12-17(20)15-6-4-5-7-16(15)19/h4-11H,12H2,1-3H3
InChIKeyIBHKSPSNXCUPEC-UHFFFAOYSA-N
MW363.32 g/mol
LogP5.72
Rot. Bonds4

About 1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone

1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone (PubChem CID 43413563) has the molecular formula C18H19BrOS and a molecular weight of 363.32 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone
PubChem CID43413563
Molecular FormulaC18H19BrOS
Molecular Weight363.32 g/mol
Exact Mass362.03
IUPAC Name1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone
SMILESCC(C)(C)c1ccc(SCC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C18H19BrOS/c1-18(2,3)13-8-10-14(11-9-13)21-12-17(20)15-6-4-5-7-16(15)19/h4-11H,12H2,1-3H3
InChIKeyIBHKSPSNXCUPEC-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

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851
1-(2-bromophenyl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 43224935
1-(2-bromophenyl)-3,3-dimethylbutan-1-one
CID 71135058
2-(4-tert-butylphenyl)sulfanyl-N,N-diphenylacetamide
CID 5145476
N'-[2-(4-tert-butylphenyl)sulfanylacetyl]-2-chlorobenzohydrazide
CID 35930229
1-(2-bromophenyl)-2-(2,5-dimethylphenyl)sulfanylethanone
CID 43413718
1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896266
1-(2-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412759
1-(2-chlorophenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43218654
2-(4-tert-butylphenyl)sulfanyl-1-carbazol-9-ylethanone
CID 4018146
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one
CID 116692222

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone (CID 43413563) is 1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone is CC(C)(C)c1ccc(SCC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone?
The InChIKey is IBHKSPSNXCUPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrOS/c1-18(2,3)13-8-10-14(11-9-13)21-12-17(20)15-6-4-5-7-16(15)19/h4-11H,12H2,1-3H3.
What are the key properties of 1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone?
1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone 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 1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone is sourced from PubChem (CID 43413563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).