4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene

C14H12BrIS — CID 91877189

IUPAC4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene
SMILESCCc1cc(Sc2ccc(Br)cc2)ccc1I
InChIInChI=1S/C14H12BrIS/c1-2-10-9-13(7-8-14(10)16)17-12-5-3-11(15)4-6-12/h3-9H,2H2,1H3
InChIKeyDSPLMZFRFDLFSZ-UHFFFAOYSA-N
MW419.13 g/mol
LogP5.77
Rot. Bonds3

About 4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene

4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene (PubChem CID 91877189) has the molecular formula C14H12BrIS and a molecular weight of 419.13 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene
PubChem CID91877189
Molecular FormulaC14H12BrIS
Molecular Weight419.13 g/mol
Exact Mass417.89
IUPAC Name4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene
SMILESCCc1cc(Sc2ccc(Br)cc2)ccc1I
InChIInChI=1S/C14H12BrIS/c1-2-10-9-13(7-8-14(10)16)17-12-5-3-11(15)4-6-12/h3-9H,2H2,1H3
InChIKeyDSPLMZFRFDLFSZ-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.13
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)sulfanyl-2-ethylaniline
CID 91877338
2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
CID 91877682
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid
CID 91877621
methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877184
4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile
CID 91877251
1-bromo-4-(2-ethylphenyl)sulfanylbenzene;ethane
CID 143619188
1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
CID 91879907
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
CID 63819825
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene (CID 91877189) is 4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene is CCc1cc(Sc2ccc(Br)cc2)ccc1I.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene?
The InChIKey is DSPLMZFRFDLFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrIS/c1-2-10-9-13(7-8-14(10)16)17-12-5-3-11(15)4-6-12/h3-9H,2H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene?
4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene has a molecular weight of 419.13 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene is sourced from PubChem (CID 91877189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).