1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene

C15H13BrCl2OS — CID 79217991

IUPAC1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)c1ccc(SC)cc1
InChIInChI=1S/C15H13BrCl2OS/c1-19-15-12(7-10(17)8-13(15)16)14(18)9-3-5-11(20-2)6-4-9/h3-8,14H,1-2H3
InChIKeyVXGQIPHIDRCSCS-UHFFFAOYSA-N
MW392.15 g/mol
LogP6.16
Rot. Bonds4

About 1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene

1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene (PubChem CID 79217991) has the molecular formula C15H13BrCl2OS and a molecular weight of 392.15 g/mol. Its IUPAC name is 1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene
PubChem CID79217991
Molecular FormulaC15H13BrCl2OS
Molecular Weight392.15 g/mol
Exact Mass389.92
IUPAC Name1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)c1ccc(SC)cc1
InChIInChI=1S/C15H13BrCl2OS/c1-19-15-12(7-10(17)8-13(15)16)14(18)9-3-5-11(20-2)6-4-9/h3-8,14H,1-2H3
InChIKeyVXGQIPHIDRCSCS-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.15
LogP ≤ 56.16
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

1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chloro-2-methoxybenzene
CID 63430739
3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43689308
(3-bromo-5-chloro-2-methoxyphenyl)-(4-chlorophenyl)methanamine
CID 43110728
(3-bromo-5-chloro-2-methoxyphenyl)-(4-chlorophenyl)methanol
CID 61099475
1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene
CID 65100734
1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435640
(3-bromo-5-chloro-2-methoxyphenyl)-(4-fluoro-3-methoxyphenyl)methanamine
CID 81288247
(3-bromo-5-chloro-2-methoxyphenyl)-(3-bromo-4-methylphenyl)methanamine
CID 81471992
1-bromo-5-chloro-3-[chloro-(2-methoxy-5-methylphenyl)methyl]-2-methoxybenzene
CID 63431157
2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
CID 80538927
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 43480336
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 43480286

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene?
The IUPAC name of 1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene (CID 79217991) is 1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene.
What is the SMILES notation for 1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene?
The canonical SMILES for 1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene is COc1c(Br)cc(Cl)cc1C(Cl)c1ccc(SC)cc1.
What is the InChIKey of 1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene?
The InChIKey is VXGQIPHIDRCSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2OS/c1-19-15-12(7-10(17)8-13(15)16)14(18)9-3-5-11(20-2)6-4-9/h3-8,14H,1-2H3.
What are the key properties of 1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene?
1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene has a molecular weight of 392.15 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene is sourced from PubChem (CID 79217991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).