(1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene

C12H11BrS — CID 66721969

IUPAC(1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene
SMILESBrC1(Sc2ccccc2)C=CC=CC1
InChIInChI=1S/C12H11BrS/c13-12(9-5-2-6-10-12)14-11-7-3-1-4-8-11/h1-9H,10H2
InChIKeyBMKKDXDTIILJLH-UHFFFAOYSA-N
MW267.19 g/mol
LogP4.39
Rot. Bonds2

About (1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene

(1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene (PubChem CID 66721969) has the molecular formula C12H11BrS and a molecular weight of 267.19 g/mol. Its IUPAC name is (1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene.

Molecular Properties

Compound Name(1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene
PubChem CID66721969
Molecular FormulaC12H11BrS
Molecular Weight267.19 g/mol
Exact Mass265.98
IUPAC Name(1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene
SMILESBrC1(Sc2ccccc2)C=CC=CC1
InChIInChI=1S/C12H11BrS/c13-12(9-5-2-6-10-12)14-11-7-3-1-4-8-11/h1-9H,10H2
InChIKeyBMKKDXDTIILJLH-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene?
The IUPAC name of (1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene (CID 66721969) is (1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene.
What is the SMILES notation for (1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene?
The canonical SMILES for (1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene is BrC1(Sc2ccccc2)C=CC=CC1.
What is the InChIKey of (1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene?
The InChIKey is BMKKDXDTIILJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrS/c13-12(9-5-2-6-10-12)14-11-7-3-1-4-8-11/h1-9H,10H2.
What are the key properties of (1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene?
(1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene has a molecular weight of 267.19 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene is sourced from PubChem (CID 66721969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).