1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene

C14H11BrF2OS — CID 114166557

IUPAC1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene
SMILESCOc1cccc(SCc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C14H11BrF2OS/c1-18-9-3-2-4-10(7-9)19-8-11-13(16)6-5-12(15)14(11)17/h2-7H,8H2,1H3
InChIKeyLHENAXOBPSAKCJ-UHFFFAOYSA-N
MW345.21 g/mol
LogP5.03
Rot. Bonds4

About 1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene

1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene (PubChem CID 114166557) has the molecular formula C14H11BrF2OS and a molecular weight of 345.21 g/mol. Its IUPAC name is 1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene
PubChem CID114166557
Molecular FormulaC14H11BrF2OS
Molecular Weight345.21 g/mol
Exact Mass343.97
IUPAC Name1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene
SMILESCOc1cccc(SCc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C14H11BrF2OS/c1-18-9-3-2-4-10(7-9)19-8-11-13(16)6-5-12(15)14(11)17/h2-7H,8H2,1H3
InChIKeyLHENAXOBPSAKCJ-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.21
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene
CID 65325949
4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline
CID 106264276
[3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]phenyl]methanol
CID 66346606
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
1-(2-bromo-5-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070196
2-methoxy-1-[(3-methoxyphenyl)sulfanylmethyl]-3-methylbenzene
CID 129214517
2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
CID 63458750
4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 107908839
1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
CID 106270117
5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole
CID 141133590
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran
CID 106270313

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene (CID 114166557) is 1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene is COc1cccc(SCc2c(F)ccc(Br)c2F)c1.
What is the InChIKey of 1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene?
The InChIKey is LHENAXOBPSAKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2OS/c1-18-9-3-2-4-10(7-9)19-8-11-13(16)6-5-12(15)14(11)17/h2-7H,8H2,1H3.
What are the key properties of 1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene?
1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene has a molecular weight of 345.21 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 114166557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).