3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane

C12H14Br2OS — CID 83189971

IUPAC3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane
SMILESCOc1ccc(Br)cc1CC1CSCC1Br
InChIInChI=1S/C12H14Br2OS/c1-15-12-3-2-10(13)5-8(12)4-9-6-16-7-11(9)14/h2-3,5,9,11H,4,6-7H2,1H3
InChIKeyMHJWFYSYSPBWIM-UHFFFAOYSA-N
MW366.12 g/mol
LogP4.13
Rot. Bonds3

About 3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane

3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane (PubChem CID 83189971) has the molecular formula C12H14Br2OS and a molecular weight of 366.12 g/mol. Its IUPAC name is 3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane
PubChem CID83189971
Molecular FormulaC12H14Br2OS
Molecular Weight366.12 g/mol
Exact Mass363.91
IUPAC Name3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane
SMILESCOc1ccc(Br)cc1CC1CSCC1Br
InChIInChI=1S/C12H14Br2OS/c1-15-12-3-2-10(13)5-8(12)4-9-6-16-7-11(9)14/h2-3,5,9,11H,4,6-7H2,1H3
InChIKeyMHJWFYSYSPBWIM-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.12
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane
CID 83190412
4-bromo-2-[(2-bromocyclohexyl)methyl]-1-methoxybenzene
CID 63472769
2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 81014703
2-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 54971608
4-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926328
4-[(2-methoxy-5-methylphenyl)methyl]thiolan-3-amine
CID 83196810
N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]ethanamine
CID 81017189
N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81018146
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
[2-[(5-bromo-2-methoxyphenyl)methyl]-4-propylcyclohexyl]methanamine
CID 81012982
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane?
The IUPAC name of 3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane (CID 83189971) is 3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane.
What is the SMILES notation for 3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane?
The canonical SMILES for 3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane is COc1ccc(Br)cc1CC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane?
The InChIKey is MHJWFYSYSPBWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2OS/c1-15-12-3-2-10(13)5-8(12)4-9-6-16-7-11(9)14/h2-3,5,9,11H,4,6-7H2,1H3.
What are the key properties of 3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane?
3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane has a molecular weight of 366.12 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane is sourced from PubChem (CID 83189971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).