2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C15H20BrNO2S — CID 34749040

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1cc(SCC(=O)NC[C@@H]2CCCO2)c(C)cc1Br
InChIInChI=1S/C15H20BrNO2S/c1-10-7-14(11(2)6-13(10)16)20-9-15(18)17-8-12-4-3-5-19-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyFHCAOTFDNMZHMB-LBPRGKRZSA-N
MW358.30 g/mol
LogP3.45
Rot. Bonds5

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 34749040) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID34749040
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1cc(SCC(=O)NC[C@@H]2CCCO2)c(C)cc1Br
InChIInChI=1S/C15H20BrNO2S/c1-10-7-14(11(2)6-13(10)16)20-9-15(18)17-8-12-4-3-5-19-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyFHCAOTFDNMZHMB-LBPRGKRZSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
CID 115382047
2-methylsulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 51109505
2-(4-bromo-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 845232
2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7183957
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide
CID 55527496
N-[[(2R)-oxolan-2-yl]methyl]-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7673113
2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 94201113
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9378471
2-[6-(2,4-dimethylphenyl)pyridazin-3-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7672766
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 2922415
2-(4,7-dimethylquinolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41084350

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 34749040) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1cc(SCC(=O)NC[C@@H]2CCCO2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is FHCAOTFDNMZHMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c1-10-7-14(11(2)6-13(10)16)20-9-15(18)17-8-12-4-3-5-19-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 358.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 34749040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).