4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene

C10H12BrClOS — CID 115598144

IUPAC4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene
SMILESCOCCSCc1ccc(Br)cc1Cl
InChIInChI=1S/C10H12BrClOS/c1-13-4-5-14-7-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,7H2,1H3
InChIKeyTUKVQYKRUUCSDZ-UHFFFAOYSA-N
MW295.63 g/mol
LogP3.98
Rot. Bonds5

About 4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene

4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene (PubChem CID 115598144) has the molecular formula C10H12BrClOS and a molecular weight of 295.63 g/mol. Its IUPAC name is 4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene
PubChem CID115598144
Molecular FormulaC10H12BrClOS
Molecular Weight295.63 g/mol
Exact Mass293.95
IUPAC Name4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene
SMILESCOCCSCc1ccc(Br)cc1Cl
InChIInChI=1S/C10H12BrClOS/c1-13-4-5-14-7-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,7H2,1H3
InChIKeyTUKVQYKRUUCSDZ-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.63
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine
CID 102669087
4-bromo-2-chloro-1-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 113471420
[1-(4-bromo-2-chlorophenyl)-4-methoxybutan-2-yl]hydrazine
CID 105206418
4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
4-bromo-1-(ethylsulfanylmethyl)-2-methoxybenzene
CID 117219861
2-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethoxy]ethanamine
CID 82181081
1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973925
N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 115652567
N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine
CID 106180570
1-bromo-4-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60733175
2-[4-bromo-2-(2-methoxyethylsulfanyl)phenyl]ethanamine
CID 63819496

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene?
The IUPAC name of 4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene (CID 115598144) is 4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene.
What is the SMILES notation for 4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene?
The canonical SMILES for 4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene is COCCSCc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene?
The InChIKey is TUKVQYKRUUCSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClOS/c1-13-4-5-14-7-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene?
4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene has a molecular weight of 295.63 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-1-(2-methoxyethylsulfanylmethyl)benzene is sourced from PubChem (CID 115598144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).