1-bromo-3-(tert-butylsulfanylmethyl)benzene

C11H15BrS — CID 60645629

IUPAC1-bromo-3-(tert-butylsulfanylmethyl)benzene
SMILESCC(C)(C)SCc1cccc(Br)c1
InChIInChI=1S/C11H15BrS/c1-11(2,3)13-8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3
InChIKeyCNRUYHFFKXUTQO-UHFFFAOYSA-N
MW259.21 g/mol
LogP4.48
Rot. Bonds2

About 1-bromo-3-(tert-butylsulfanylmethyl)benzene

1-bromo-3-(tert-butylsulfanylmethyl)benzene (PubChem CID 60645629) has the molecular formula C11H15BrS and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-bromo-3-(tert-butylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(tert-butylsulfanylmethyl)benzene
PubChem CID60645629
Molecular FormulaC11H15BrS
Molecular Weight259.21 g/mol
Exact Mass258.01
IUPAC Name1-bromo-3-(tert-butylsulfanylmethyl)benzene
SMILESCC(C)(C)SCc1cccc(Br)c1
InChIInChI=1S/C11H15BrS/c1-11(2,3)13-8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3
InChIKeyCNRUYHFFKXUTQO-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 58974913
N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
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1-bromo-3-ethylbenzene;ethane
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1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene
CID 63530904
1-(3-bromophenyl)-2-tert-butylsulfanylethanone
CID 43218967
1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene
CID 60778746
N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 103033220
4-(3-bromophenyl)-2,2-dimethylbutan-1-amine
CID 83549630
1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(tert-butylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-3-(tert-butylsulfanylmethyl)benzene (CID 60645629) is 1-bromo-3-(tert-butylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-3-(tert-butylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-3-(tert-butylsulfanylmethyl)benzene is CC(C)(C)SCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(tert-butylsulfanylmethyl)benzene?
The InChIKey is CNRUYHFFKXUTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrS/c1-11(2,3)13-8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3.
What are the key properties of 1-bromo-3-(tert-butylsulfanylmethyl)benzene?
1-bromo-3-(tert-butylsulfanylmethyl)benzene has a molecular weight of 259.21 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(tert-butylsulfanylmethyl)benzene is sourced from PubChem (CID 60645629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).