[1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine

C12H15NOS — CID 117316953

IUPAC[1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine
SMILESNCC1(c2ccc3c(c2)SCO3)CCC1
InChIInChI=1S/C12H15NOS/c13-7-12(4-1-5-12)9-2-3-10-11(6-9)15-8-14-10/h2-3,6H,1,4-5,7-8,13H2
InChIKeyQPNIUFFFUQCALW-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.51
Rot. Bonds2

About [1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine

[1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine (PubChem CID 117316953) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is [1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine
PubChem CID117316953
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name[1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine
SMILESNCC1(c2ccc3c(c2)SCO3)CCC1
InChIInChI=1S/C12H15NOS/c13-7-12(4-1-5-12)9-2-3-10-11(6-9)15-8-14-10/h2-3,6H,1,4-5,7-8,13H2
InChIKeyQPNIUFFFUQCALW-UHFFFAOYSA-N
XLogP2.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,3-dihydro-1-benzofuran-5-yl)cyclobutyl]methanamine
CID 82608645
1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid
CID 117415520
[1-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)cyclopropyl]methanamine
CID 116998995
5-iodo-1,3-benzoxathiole
CID 71041502
4-[1-(aminomethyl)cyclobutyl]-2-fluoro-N,N-dimethylaniline
CID 117318635
4-[1-(aminomethyl)cyclobutyl]-2-bromo-N,N-dimethylaniline
CID 117455123
[1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine
CID 117461520
[1-(3-chloro-4-fluorophenyl)cyclobutyl]methanamine
CID 117304698
[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 117312500
3-[1-(aminomethyl)cyclobutyl]-N,N-dimethylaniline
CID 82609365
6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 117438709
[1-(3,4-dimethylphenyl)cyclohexyl]methanamine
CID 62899225

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine (CID 117316953) is [1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine is NCC1(c2ccc3c(c2)SCO3)CCC1.
What is the InChIKey of [1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine?
The InChIKey is QPNIUFFFUQCALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c13-7-12(4-1-5-12)9-2-3-10-11(6-9)15-8-14-10/h2-3,6H,1,4-5,7-8,13H2.
What are the key properties of [1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine?
[1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine has a molecular weight of 221.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine is sourced from PubChem (CID 117316953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).