1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene

C14H12Br2S — CID 140753778

IUPAC1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene
SMILESBrCc1cccc(Sc2cccc(CBr)c2)c1
InChIInChI=1S/C14H12Br2S/c15-9-11-3-1-5-13(7-11)17-14-6-2-4-12(8-14)10-16/h1-8H,9-10H2
InChIKeyPTVYDEPHIVXNBE-UHFFFAOYSA-N
MW372.13 g/mol
LogP5.63
Rot. Bonds4

About 1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene

1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene (PubChem CID 140753778) has the molecular formula C14H12Br2S and a molecular weight of 372.13 g/mol. Its IUPAC name is 1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene
PubChem CID140753778
Molecular FormulaC14H12Br2S
Molecular Weight372.13 g/mol
Exact Mass369.90
IUPAC Name1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene
SMILESBrCc1cccc(Sc2cccc(CBr)c2)c1
InChIInChI=1S/C14H12Br2S/c15-9-11-3-1-5-13(7-11)17-14-6-2-4-12(8-14)10-16/h1-8H,9-10H2
InChIKeyPTVYDEPHIVXNBE-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-benzylphenyl)sulfanylbenzene
CID 141375916
1-[3-[3-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-N,N-dimethylmethanamine;dihydrochloride
CID 172885498
[3-(bromomethyl)phenyl]methanamine
CID 67540206
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene
CID 141375926
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
3-(bromomethyl)-N-methylaniline
CID 147410245
1-(bromomethyl)-3-(2-phenylphenyl)benzene
CID 67009845
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-[3-(bromomethyl)phenyl]propan-1-ol
CID 139754880
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene?
The IUPAC name of 1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene (CID 140753778) is 1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene is BrCc1cccc(Sc2cccc(CBr)c2)c1.
What is the InChIKey of 1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene?
The InChIKey is PTVYDEPHIVXNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2S/c15-9-11-3-1-5-13(7-11)17-14-6-2-4-12(8-14)10-16/h1-8H,9-10H2.
What are the key properties of 1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene?
1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene has a molecular weight of 372.13 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 140753778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).