1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine

C13H17NO2S — CID 117381881

IUPAC1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
SMILESCOc1cc2c(cc1C1(N)CCCC1)OCS2
InChIInChI=1S/C13H17NO2S/c1-15-10-7-12-11(16-8-17-12)6-9(10)13(14)4-2-3-5-13/h6-7H,2-5,8,14H2,1H3
InChIKeyNLKUTGGXNHZLCX-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.87
Rot. Bonds2

About 1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine

1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine (PubChem CID 117381881) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine.

Molecular Properties

Compound Name1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
PubChem CID117381881
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
SMILESCOc1cc2c(cc1C1(N)CCCC1)OCS2
InChIInChI=1S/C13H17NO2S/c1-15-10-7-12-11(16-8-17-12)6-9(10)13(14)4-2-3-5-13/h6-7H,2-5,8,14H2,1H3
InChIKeyNLKUTGGXNHZLCX-UHFFFAOYSA-N
XLogP2.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole
CID 117412599
1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone
CID 66871315
2-(5-methoxy-1,3-benzoxathiol-6-yl)ethanol
CID 117303089
1-(2-methoxy-4-methylphenyl)cyclopentan-1-amine
CID 82396221
1-(2,5-dimethoxy-4-propan-2-ylphenyl)cyclohexan-1-amine
CID 117444886
1-(4-fluoro-2-methoxyphenyl)cyclopentan-1-amine
CID 82612097
1-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]cyclopentan-1-amine
CID 117421996
4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid
CID 117389021
1-(2,5-dimethoxy-4-propylphenyl)cyclohexan-1-amine
CID 117444888
1-(4-bromo-2-methoxyphenyl)cyclohexan-1-amine
CID 117457081
1-(4,5-dimethoxy-2,3-dimethylphenyl)cyclohexan-1-amine
CID 117413644
1-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexan-1-amine
CID 117418048

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine?
The IUPAC name of 1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine (CID 117381881) is 1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine.
What is the SMILES notation for 1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine?
The canonical SMILES for 1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine is COc1cc2c(cc1C1(N)CCCC1)OCS2.
What is the InChIKey of 1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine?
The InChIKey is NLKUTGGXNHZLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-15-10-7-12-11(16-8-17-12)6-9(10)13(14)4-2-3-5-13/h6-7H,2-5,8,14H2,1H3.
What are the key properties of 1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine?
1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine has a molecular weight of 251.35 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine is sourced from PubChem (CID 117381881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).