2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene

C11H15BrO3S — CID 97056142

IUPAC2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene
SMILESCC[S@](=O)Cc1ccc(OC)c(OC)c1Br
InChIInChI=1S/C11H15BrO3S/c1-4-16(13)7-8-5-6-9(14-2)11(15-3)10(8)12/h5-6H,4,7H2,1-3H3/t16-/m0/s1
InChIKeyKTOVZJORZMJXOU-INIZCTEOSA-N
MW307.21 g/mol
LogP2.73
Rot. Bonds5

About 2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene

2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene (PubChem CID 97056142) has the molecular formula C11H15BrO3S and a molecular weight of 307.21 g/mol. Its IUPAC name is 2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene.

Molecular Properties

Compound Name2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene
PubChem CID97056142
Molecular FormulaC11H15BrO3S
Molecular Weight307.21 g/mol
Exact Mass305.99
IUPAC Name2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene
SMILESCC[S@](=O)Cc1ccc(OC)c(OC)c1Br
InChIInChI=1S/C11H15BrO3S/c1-4-16(13)7-8-5-6-9(14-2)11(15-3)10(8)12/h5-6H,4,7H2,1-3H3/t16-/m0/s1
InChIKeyKTOVZJORZMJXOU-INIZCTEOSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2-bromo-3,4-dimethoxybenzene
CID 10733510
1-(2-bromo-3,4-dimethoxyphenyl)propan-2-amine
CID 90237354
1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
CID 64651086
N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64652536
1-[(2-bromo-3,4-dimethoxyphenyl)methyl]cyclopropan-1-ol
CID 117462934
1-ethyl-3,4-dimethoxy-2-methylbenzene
CID 54293104
2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 47061601
4-[(2-bromo-3,4-dimethoxyphenyl)methoxy]benzaldehyde
CID 60529134
3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912182
N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine
CID 103523799
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene
CID 142641031

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene?
The IUPAC name of 2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene (CID 97056142) is 2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene.
What is the SMILES notation for 2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene?
The canonical SMILES for 2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene is CC[S@](=O)Cc1ccc(OC)c(OC)c1Br.
What is the InChIKey of 2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene?
The InChIKey is KTOVZJORZMJXOU-INIZCTEOSA-N. The full InChI is InChI=1S/C11H15BrO3S/c1-4-16(13)7-8-5-6-9(14-2)11(15-3)10(8)12/h5-6H,4,7H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene?
2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene has a molecular weight of 307.21 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene is sourced from PubChem (CID 97056142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).