(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate

C13H17BrO3S — CID 107019177

IUPAC(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H17BrO3S/c1-13(2,16-3)6-7-17-12(15)10-5-4-9(14)8-11(10)18/h4-5,8,18H,6-7H2,1-3H3
InChIKeyNLUAJZTVJPKKAF-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.71
Rot. Bonds5

About (3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate

(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate (PubChem CID 107019177) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate
PubChem CID107019177
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H17BrO3S/c1-13(2,16-3)6-7-17-12(15)10-5-4-9(14)8-11(10)18/h4-5,8,18H,6-7H2,1-3H3
InChIKeyNLUAJZTVJPKKAF-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 4-bromo-2-sulfanylbenzoate
CID 107018497
2-methoxyethyl 2-amino-4-bromobenzoate
CID 61303052
(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
CID 102979053
1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone
CID 103033790
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate
CID 104562931
(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate
CID 102979052
(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
CID 102978965
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
(3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate
CID 102979068
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate (CID 107019177) is (3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate is COC(C)(C)CCOC(=O)c1ccc(Br)cc1S.
What is the InChIKey of (3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate?
The InChIKey is NLUAJZTVJPKKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-13(2,16-3)6-7-17-12(15)10-5-4-9(14)8-11(10)18/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate?
(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate has a molecular weight of 333.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate is sourced from PubChem (CID 107019177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).