1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene

C13H17BrS — CID 115052251

IUPAC1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene
SMILESCCSCC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C13H17BrS/c1-2-15-10-13(7-4-8-13)11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3
InChIKeyVHQAFOWWYFOCTI-UHFFFAOYSA-N
MW285.25 g/mol
LogP4.62
Rot. Bonds4

About 1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene

1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene (PubChem CID 115052251) has the molecular formula C13H17BrS and a molecular weight of 285.25 g/mol. Its IUPAC name is 1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene
PubChem CID115052251
Molecular FormulaC13H17BrS
Molecular Weight285.25 g/mol
Exact Mass284.02
IUPAC Name1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene
SMILESCCSCC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C13H17BrS/c1-2-15-10-13(7-4-8-13)11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3
InChIKeyVHQAFOWWYFOCTI-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline
CID 115033022
1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene
CID 115047980
1-[1-(3-bromophenyl)cycloheptyl]-N-methylmethanamine
CID 63512242
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
CID 111077393
O-[[1-(3-bromophenyl)cyclopentyl]methyl]hydroxylamine
CID 83693924
N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylethanamine
CID 115051899
2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine
CID 110918036
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111077400
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
N-[[1-(3-bromophenyl)cyclopentyl]methyl]cyclopropanamine
CID 62595905
[2-(3-bromophenyl)spiro[3.4]octan-2-yl]methanamine
CID 65003118
1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea
CID 139349820

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene?
The IUPAC name of 1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene (CID 115052251) is 1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene.
What is the SMILES notation for 1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene?
The canonical SMILES for 1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene is CCSCC1(c2cccc(Br)c2)CCC1.
What is the InChIKey of 1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene?
The InChIKey is VHQAFOWWYFOCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrS/c1-2-15-10-13(7-4-8-13)11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3.
What are the key properties of 1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene?
1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene has a molecular weight of 285.25 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene is sourced from PubChem (CID 115052251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).