iodomethylsulfanylmethylbenzene

C8H9IS — CID 12664832

IUPACiodomethylsulfanylmethylbenzene
SMILESICSCc1ccccc1
InChIInChI=1S/C8H9IS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyHTWOALWNVLSGDX-UHFFFAOYSA-N
MW264.13 g/mol
LogP3.31
Rot. Bonds3

About iodomethylsulfanylmethylbenzene

iodomethylsulfanylmethylbenzene (PubChem CID 12664832) has the molecular formula C8H9IS and a molecular weight of 264.13 g/mol. Its IUPAC name is iodomethylsulfanylmethylbenzene.

Molecular Properties

Compound Nameiodomethylsulfanylmethylbenzene
PubChem CID12664832
Molecular FormulaC8H9IS
Molecular Weight264.13 g/mol
Exact Mass263.95
IUPAC Nameiodomethylsulfanylmethylbenzene
SMILESICSCc1ccccc1
InChIInChI=1S/C8H9IS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyHTWOALWNVLSGDX-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
[4-(benzylsulfanylmethyl)phenyl]oxidanium
CID 102123467
2-fluoroethylsulfanylmethylbenzene
CID 15639805
ethane;methane;methylsulfanylmethylbenzene
CID 161395103
S-benzylthiohydroxylamine
CID 14664407
benzyl thiohypochlorite
CID 11332618
benzylsulfanylmethylbenzene;iodopalladium(1+)
CID 15967544
3-(benzylsulfanylmethyl)pyridine
CID 3025143
2-benzylsulfanylethyl(trifluoro)silane
CID 71331448

Frequently Asked Questions

What is the IUPAC name of iodomethylsulfanylmethylbenzene?
The IUPAC name of iodomethylsulfanylmethylbenzene (CID 12664832) is iodomethylsulfanylmethylbenzene.
What is the SMILES notation for iodomethylsulfanylmethylbenzene?
The canonical SMILES for iodomethylsulfanylmethylbenzene is ICSCc1ccccc1.
What is the InChIKey of iodomethylsulfanylmethylbenzene?
The InChIKey is HTWOALWNVLSGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of iodomethylsulfanylmethylbenzene?
iodomethylsulfanylmethylbenzene has a molecular weight of 264.13 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethylsulfanylmethylbenzene is sourced from PubChem (CID 12664832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).