4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene

C13H13BrS — CID 115418076

IUPAC4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene
SMILESCC1CCC(Br)c2sc3ccccc3c21
InChIInChI=1S/C13H13BrS/c1-8-6-7-10(14)13-12(8)9-4-2-3-5-11(9)15-13/h2-5,8,10H,6-7H2,1H3
InChIKeyKVMUNIMYWDGSEV-UHFFFAOYSA-N
MW281.22 g/mol
LogP5.23
Rot. Bonds

About 4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene

4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene (PubChem CID 115418076) has the molecular formula C13H13BrS and a molecular weight of 281.22 g/mol. Its IUPAC name is 4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene.

Molecular Properties

Compound Name4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene
PubChem CID115418076
Molecular FormulaC13H13BrS
Molecular Weight281.22 g/mol
Exact Mass279.99
IUPAC Name4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene
SMILESCC1CCC(Br)c2sc3ccccc3c21
InChIInChI=1S/C13H13BrS/c1-8-6-7-10(14)13-12(8)9-4-2-3-5-11(9)15-13/h2-5,8,10H,6-7H2,1H3
InChIKeyKVMUNIMYWDGSEV-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.22
LogP ≤ 55.23
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

3,4-dimethyl-1,2,3,4-tetrahydrodibenzothiophene
CID 154947836
1-bromo-1,2-dihydrodibenzothiophene
CID 139551326
4-(2-methyl-1-benzothiophen-3-yl)cyclohexan-1-amine
CID 116987473
2-bromo-3-methyl-3,4-dihydrodibenzothiophene
CID 146554864
4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine
CID 164872463
2-(2-methyl-1-benzothiophen-3-yl)piperidine
CID 116987459
bis(dibenzothiophene);ethane
CID 143921746
13-methyl-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2,4,6,10-pentaene
CID 142416250
2-cyclopropyl-3-iodo-1-benzothiophene
CID 151628210
(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
CID 821826
(4S)-1,2,3,4-tetrahydrodibenzothiophen-4-amine
CID 81453544
dibenzothiophene;methane
CID 162233710

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene?
The IUPAC name of 4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene (CID 115418076) is 4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene.
What is the SMILES notation for 4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene?
The canonical SMILES for 4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene is CC1CCC(Br)c2sc3ccccc3c21.
What is the InChIKey of 4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene?
The InChIKey is KVMUNIMYWDGSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrS/c1-8-6-7-10(14)13-12(8)9-4-2-3-5-11(9)15-13/h2-5,8,10H,6-7H2,1H3.
What are the key properties of 4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene?
4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene has a molecular weight of 281.22 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene is sourced from PubChem (CID 115418076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).