2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol

C28H24Br2Cl2O3S2 — CID 160575030

IUPAC2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol
SMILESCOCOCc1ccc(Sc2cccc(Cl)c2)cc1Br.OCc1ccc(Sc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C15H14BrClO2S.C13H10BrClOS/c1-18-10-19-9-11-5-6-14(8-15(11)16)20-13-4-2-3-12(17)7-13;14-13-7-12(5-4-9(13)8-16)17-11-3-1-2-10(15)6-11/h2-8H,9-10H2,1H3;1-7,16H,8H2
InChIKeyRBALXUBWTTXAQT-UHFFFAOYSA-N
MW703.35 g/mol
LogP10.12
Rot. Bonds9

About 2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol

2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol (PubChem CID 160575030) has the molecular formula C28H24Br2Cl2O3S2 and a molecular weight of 703.35 g/mol. Its IUPAC name is 2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol.

Molecular Properties

Compound Name2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol
PubChem CID160575030
Molecular FormulaC28H24Br2Cl2O3S2
Molecular Weight703.35 g/mol
Exact Mass699.89
IUPAC Name2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol
SMILESCOCOCc1ccc(Sc2cccc(Cl)c2)cc1Br.OCc1ccc(Sc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C15H14BrClO2S.C13H10BrClOS/c1-18-10-19-9-11-5-6-14(8-15(11)16)20-13-4-2-3-12(17)7-13;14-13-7-12(5-4-9(13)8-16)17-11-3-1-2-10(15)6-11/h2-8H,9-10H2,1H3;1-7,16H,8H2
InChIKeyRBALXUBWTTXAQT-UHFFFAOYSA-N
XLogP10.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.35
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene
CID 58404087
[5-bromo-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114062107
[5-chloro-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114865566
2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene
CID 57296423
1-chloro-3-(4-methylphenyl)sulfanylbenzene
CID 91027886
3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile
CID 66738600
1-[3-bromo-4-[(3-chlorophenyl)methoxymethyl]phenyl]-N-methylmethanamine
CID 102773716
(1R)-1-[4-(3-chlorophenyl)sulfanylphenyl]ethanol
CID 63835061
[2-bromo-4-(ethylaminosulfanyl)phenyl]methanol
CID 134514303
N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine
CID 114061062
2-(3-chlorophenyl)sulfanyl-1,3-dimethoxybenzene
CID 132568881
[4-bromo-2-(3-chlorophenyl)sulfanylphenyl]methanamine
CID 63807558

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol?
The IUPAC name of 2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol (CID 160575030) is 2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol.
What is the SMILES notation for 2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol?
The canonical SMILES for 2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol is COCOCc1ccc(Sc2cccc(Cl)c2)cc1Br.OCc1ccc(Sc2cccc(Cl)c2)cc1Br.
What is the InChIKey of 2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol?
The InChIKey is RBALXUBWTTXAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO2S.C13H10BrClOS/c1-18-10-19-9-11-5-6-14(8-15(11)16)20-13-4-2-3-12(17)7-13;14-13-7-12(5-4-9(13)8-16)17-11-3-1-2-10(15)6-11/h2-8H,9-10H2,1H3;1-7,16H,8H2.
What are the key properties of 2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol?
2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol has a molecular weight of 703.35 g/mol, XLogP of 10.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene;[2-bromo-4-(3-chlorophenyl)sulfanylphenyl]methanol is sourced from PubChem (CID 160575030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).