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

C12H14BrClOS — CID 83190412

IUPAC3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane
SMILESCOc1ccc(Cl)cc1CC1CSCC1Br
InChIInChI=1S/C12H14BrClOS/c1-15-12-3-2-10(14)5-8(12)4-9-6-16-7-11(9)13/h2-3,5,9,11H,4,6-7H2,1H3
InChIKeyKVFAOGCWGLQQQQ-UHFFFAOYSA-N
MW321.67 g/mol
LogP4.02
Rot. Bonds3

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

3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane (PubChem CID 83190412) has the molecular formula C12H14BrClOS and a molecular weight of 321.67 g/mol. Its IUPAC name is 3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane
PubChem CID83190412
Molecular FormulaC12H14BrClOS
Molecular Weight321.67 g/mol
Exact Mass319.96
IUPAC Name3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane
SMILESCOc1ccc(Cl)cc1CC1CSCC1Br
InChIInChI=1S/C12H14BrClOS/c1-15-12-3-2-10(14)5-8(12)4-9-6-16-7-11(9)13/h2-3,5,9,11H,4,6-7H2,1H3
InChIKeyKVFAOGCWGLQQQQ-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 54.02
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-bromo-2-methoxyphenyl)methyl]thiolane
CID 83189971
2-[(3-bromo-2-methylcyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 64908394
4-[(2-methoxy-5-methylphenyl)methyl]thiolan-3-amine
CID 83196810
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
3-[(5-chloro-2-methoxyphenyl)methyl]-N,2-dimethylcyclopentan-1-amine
CID 64908984
N-[[2-[(5-chloro-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81017307
1-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459141
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
1-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxycyclobutan-1-ol
CID 106823676
3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione
CID 82159776
3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 80669272
3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 166249845

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane?
The IUPAC name of 3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane (CID 83190412) is 3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane.
What is the SMILES notation for 3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane?
The canonical SMILES for 3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane is COc1ccc(Cl)cc1CC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane?
The InChIKey is KVFAOGCWGLQQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClOS/c1-15-12-3-2-10(14)5-8(12)4-9-6-16-7-11(9)13/h2-3,5,9,11H,4,6-7H2,1H3.
What are the key properties of 3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane?
3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane has a molecular weight of 321.67 g/mol, XLogP of 4.02, 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-chloro-2-methoxyphenyl)methyl]thiolane is sourced from PubChem (CID 83190412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).