5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one

C13H16N2O3S — CID 117450140

IUPAC5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one
SMILESCOc1cc2sc(=O)oc2cc1CN1CCNCC1
InChIInChI=1S/C13H16N2O3S/c1-17-10-7-12-11(18-13(16)19-12)6-9(10)8-15-4-2-14-3-5-15/h6-7,14H,2-5,8H2,1H3
InChIKeyUCSRJFMTVMMHSX-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.27
Rot. Bonds3

About 5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one

5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one (PubChem CID 117450140) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one
PubChem CID117450140
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one
SMILESCOc1cc2sc(=O)oc2cc1CN1CCNCC1
InChIInChI=1S/C13H16N2O3S/c1-17-10-7-12-11(18-13(16)19-12)6-9(10)8-15-4-2-14-3-5-15/h6-7,14H,2-5,8H2,1H3
InChIKeyUCSRJFMTVMMHSX-UHFFFAOYSA-N
XLogP1.27
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
CID 46736385
1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine
CID 117420235
1-[(4-fluoro-2-methoxy-5-methylphenyl)methyl]piperazine
CID 117349508
1-[[5-(difluoromethyl)-2,4-dimethoxyphenyl]methyl]piperazine
CID 117461783
7-methoxy-6-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83957040
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
1-[(5-fluoro-3-methoxy-2-methylphenyl)methyl]piperazine
CID 84700768
1-[[2-methoxy-5-(methoxymethyl)phenyl]methyl]piperazine
CID 117379704
7-methoxy-2-methyl-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 83956913
1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
CID 117454038
1-[[4,5-dimethoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 117489558

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one (CID 117450140) is 5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one is COc1cc2sc(=O)oc2cc1CN1CCNCC1.
What is the InChIKey of 5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one?
The InChIKey is UCSRJFMTVMMHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-17-10-7-12-11(18-13(16)19-12)6-9(10)8-15-4-2-14-3-5-15/h6-7,14H,2-5,8H2,1H3.
What are the key properties of 5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one?
5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one has a molecular weight of 280.35 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117450140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).