1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene

C12H17BrO2S — CID 145367054

IUPAC1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene
SMILESCOc1cc(C)cc(Br)c1OSC(C)(C)C
InChIInChI=1S/C12H17BrO2S/c1-8-6-9(13)11(10(7-8)14-5)15-16-12(2,3)4/h6-7H,1-5H3
InChIKeyICVWVLFUXXSNTI-UHFFFAOYSA-N
MW305.24 g/mol
LogP4.59
Rot. Bonds3

About 1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene

1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene (PubChem CID 145367054) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene
PubChem CID145367054
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene
SMILESCOc1cc(C)cc(Br)c1OSC(C)(C)C
InChIInChI=1S/C12H17BrO2S/c1-8-6-9(13)11(10(7-8)14-5)15-16-12(2,3)4/h6-7H,1-5H3
InChIKeyICVWVLFUXXSNTI-UHFFFAOYSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-methoxy-5-methyl-2-propoxybenzene
CID 19887974
2-(2-bromo-6-methoxy-4-methylphenoxy)acetic acid
CID 172907938
1-bromo-5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzene
CID 84714628
4-bromo-8-methoxy-6-methylisoquinoline
CID 122457536
(2,6-dimethoxy-4-methylphenyl) hypoiodite
CID 163998630
2-(2-bromo-6-methoxy-4-methylphenyl)acetonitrile
CID 84800310
2-bromo-6-methoxy-4-methylbenzonitrile
CID 131293442
4-bromo-8-methoxy-6-methylnaphthalen-1-ol
CID 163914656
2-bromo-6-methoxy-4-methylbenzoic acid
CID 84802763
2-bromo-1,4,5,7,8-pentamethoxynaphthalene
CID 139206863
2-(2-bromo-4,5-dimethoxyphenyl)propan-2-amine
CID 117437704
1,3-dimethoxy-2,5-dimethylbenzene
CID 524839

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene?
The IUPAC name of 1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene (CID 145367054) is 1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene.
What is the SMILES notation for 1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene?
The canonical SMILES for 1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene is COc1cc(C)cc(Br)c1OSC(C)(C)C.
What is the InChIKey of 1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene?
The InChIKey is ICVWVLFUXXSNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-8-6-9(13)11(10(7-8)14-5)15-16-12(2,3)4/h6-7H,1-5H3.
What are the key properties of 1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene?
1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene has a molecular weight of 305.24 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-tert-butylsulfanyloxy-3-methoxy-5-methylbenzene is sourced from PubChem (CID 145367054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).