2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene

C15H21BrCl2S — CID 65006092

IUPAC2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene
SMILESCCCC(CBr)(CCC)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H21BrCl2S/c1-3-7-15(10-16,8-4-2)11-19-14-9-12(17)5-6-13(14)18/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyZLYUEIJAMSUDMR-UHFFFAOYSA-N
MW384.21 g/mol
LogP7.07
Rot. Bonds8

About 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene

2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene (PubChem CID 65006092) has the molecular formula C15H21BrCl2S and a molecular weight of 384.21 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene
PubChem CID65006092
Molecular FormulaC15H21BrCl2S
Molecular Weight384.21 g/mol
Exact Mass381.99
IUPAC Name2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene
SMILESCCCC(CBr)(CCC)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H21BrCl2S/c1-3-7-15(10-16,8-4-2)11-19-14-9-12(17)5-6-13(14)18/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyZLYUEIJAMSUDMR-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.21
LogP ≤ 57.07
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-(2,5-dichlorophenyl)sulfanyl-2-methylbutan-2-ol
CID 114496192
ethyl 3-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propylamino)propanoate
CID 63466915
ethyl 3-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
CID 63466916
(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169
1-(2,5-dichlorophenyl)sulfanyl-N-propylpropan-2-amine
CID 64621822
2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
CID 102621604
2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine
CID 102924463
2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene
CID 79453631
2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile
CID 63907606
1-chloro-2-ethylsulfanyl-4-methylbenzene
CID 91876402
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene?
The IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene (CID 65006092) is 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene is CCCC(CBr)(CCC)CSc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene?
The InChIKey is ZLYUEIJAMSUDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrCl2S/c1-3-7-15(10-16,8-4-2)11-19-14-9-12(17)5-6-13(14)18/h5-6,9H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene?
2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene has a molecular weight of 384.21 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene is sourced from PubChem (CID 65006092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).