1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene

C14H20BrClS — CID 103288088

IUPAC1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene
SMILESCC(C)(C)C(CBr)CSCc1ccccc1Cl
InChIInChI=1S/C14H20BrClS/c1-14(2,3)12(8-15)10-17-9-11-6-4-5-7-13(11)16/h4-7,12H,8-10H2,1-3H3
InChIKeyJDKDVLTUSMXGBY-UHFFFAOYSA-N
MW335.74 g/mol
LogP5.63
Rot. Bonds5

About 1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene

1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene (PubChem CID 103288088) has the molecular formula C14H20BrClS and a molecular weight of 335.74 g/mol. Its IUPAC name is 1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene
PubChem CID103288088
Molecular FormulaC14H20BrClS
Molecular Weight335.74 g/mol
Exact Mass334.02
IUPAC Name1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene
SMILESCC(C)(C)C(CBr)CSCc1ccccc1Cl
InChIInChI=1S/C14H20BrClS/c1-14(2,3)12(8-15)10-17-9-11-6-4-5-7-13(11)16/h4-7,12H,8-10H2,1-3H3
InChIKeyJDKDVLTUSMXGBY-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.74
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-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene
CID 103288085
3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226526
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
1-amino-3-[(2-chlorophenyl)methylsulfanyl]propan-2-ol
CID 103288623
3-[(2-chlorophenyl)methylsulfanyl]-2-(methylamino)propan-1-ol
CID 103291354
2-[(2-chlorophenyl)methylsulfanyl]-1-(2-methylphenyl)ethanamine
CID 103290995
1-[(2-chlorophenyl)methylsulfanyl]-N-methylpentan-2-amine
CID 103291082
2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641
N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine
CID 103291043
1-[(2-chlorophenyl)methylsulfanyl]-N-ethyl-3-methoxypropan-2-amine
CID 107511567
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
1-[3-bromo-2-(bromomethyl)-2-methylpropyl]-2-chlorobenzene
CID 79452940

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene?
The IUPAC name of 1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene (CID 103288088) is 1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene.
What is the SMILES notation for 1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene?
The canonical SMILES for 1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene is CC(C)(C)C(CBr)CSCc1ccccc1Cl.
What is the InChIKey of 1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene?
The InChIKey is JDKDVLTUSMXGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClS/c1-14(2,3)12(8-15)10-17-9-11-6-4-5-7-13(11)16/h4-7,12H,8-10H2,1-3H3.
What are the key properties of 1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene?
1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene has a molecular weight of 335.74 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene is sourced from PubChem (CID 103288088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).