(2-bromo-2-methylcyclopropyl)sulfanylbenzene

C10H11BrS — CID 595999

IUPAC(2-bromo-2-methylcyclopropyl)sulfanylbenzene
SMILESCC1(Br)CC1Sc1ccccc1
InChIInChI=1S/C10H11BrS/c1-10(11)7-9(10)12-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyYZNVDLRUFNKQHL-UHFFFAOYSA-N
MW243.17 g/mol
LogP3.70
Rot. Bonds2

About (2-bromo-2-methylcyclopropyl)sulfanylbenzene

(2-bromo-2-methylcyclopropyl)sulfanylbenzene (PubChem CID 595999) has the molecular formula C10H11BrS and a molecular weight of 243.17 g/mol. Its IUPAC name is (2-bromo-2-methylcyclopropyl)sulfanylbenzene.

Molecular Properties

Compound Name(2-bromo-2-methylcyclopropyl)sulfanylbenzene
PubChem CID595999
Molecular FormulaC10H11BrS
Molecular Weight243.17 g/mol
Exact Mass241.98
IUPAC Name(2-bromo-2-methylcyclopropyl)sulfanylbenzene
SMILESCC1(Br)CC1Sc1ccccc1
InChIInChI=1S/C10H11BrS/c1-10(11)7-9(10)12-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyYZNVDLRUFNKQHL-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 53.70
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

[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339
2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628
6,6-dimethyl-5-phenylsulfanylpiperidin-2-one
CID 11736485
1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 70597597
[(1S,2S,3S)-2-methyl-2-[(1R,2S)-1-methyl-2-phenylcyclopropyl]-3-phenylcyclopropyl]sulfanylbenzene
CID 132915327
[(1R,2R,3R)-2-methyl-2-[(1S,2R)-1-methyl-2-phenylcyclopropyl]-3-phenylcyclopropyl]sulfanylbenzene
CID 132915328
(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane
CID 100944567
(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one
CID 10868595
S-phenyl 2,2-dimethylcyclopropane-1-carbothioate
CID 122535305
2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene
CID 70566874
2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid
CID 14692295
5-butyl-5-ethyl-4-phenylsulfanyloxolan-2-one
CID 13056778

Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-methylcyclopropyl)sulfanylbenzene?
The IUPAC name of (2-bromo-2-methylcyclopropyl)sulfanylbenzene (CID 595999) is (2-bromo-2-methylcyclopropyl)sulfanylbenzene.
What is the SMILES notation for (2-bromo-2-methylcyclopropyl)sulfanylbenzene?
The canonical SMILES for (2-bromo-2-methylcyclopropyl)sulfanylbenzene is CC1(Br)CC1Sc1ccccc1.
What is the InChIKey of (2-bromo-2-methylcyclopropyl)sulfanylbenzene?
The InChIKey is YZNVDLRUFNKQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrS/c1-10(11)7-9(10)12-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of (2-bromo-2-methylcyclopropyl)sulfanylbenzene?
(2-bromo-2-methylcyclopropyl)sulfanylbenzene has a molecular weight of 243.17 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-methylcyclopropyl)sulfanylbenzene is sourced from PubChem (CID 595999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).