1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine

C14H19NOS — CID 117377637

IUPAC1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
SMILESCC1(C)Oc2cc(C3(N)CCCC3)ccc2S1
InChIInChI=1S/C14H19NOS/c1-13(2)16-11-9-10(5-6-12(11)17-13)14(15)7-3-4-8-14/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeyBRQXTTRLDUIJCJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.64
Rot. Bonds1

About 1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine

1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine (PubChem CID 117377637) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
PubChem CID117377637
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
SMILESCC1(C)Oc2cc(C3(N)CCCC3)ccc2S1
InChIInChI=1S/C14H19NOS/c1-13(2)16-11-9-10(5-6-12(11)17-13)14(15)7-3-4-8-14/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeyBRQXTTRLDUIJCJ-UHFFFAOYSA-N
XLogP3.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine?
The IUPAC name of 1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine (CID 117377637) is 1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine?
The canonical SMILES for 1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine is CC1(C)Oc2cc(C3(N)CCCC3)ccc2S1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine?
The InChIKey is BRQXTTRLDUIJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-13(2)16-11-9-10(5-6-12(11)17-13)14(15)7-3-4-8-14/h5-6,9H,3-4,7-8,15H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine?
1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine has a molecular weight of 249.38 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine is sourced from PubChem (CID 117377637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).