1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine

C13H18N2O2S — CID 117420235

IUPAC1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine
SMILESCOc1cc2c(cc1CN1CCNCC1)OCS2
InChIInChI=1S/C13H18N2O2S/c1-16-11-7-13-12(17-9-18-13)6-10(11)8-15-4-2-14-3-5-15/h6-7,14H,2-5,8-9H2,1H3
InChIKeyZEFHMCMTRXLDSG-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.54
Rot. Bonds3

About 1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine

1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine (PubChem CID 117420235) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine
PubChem CID117420235
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine
SMILESCOc1cc2c(cc1CN1CCNCC1)OCS2
InChIInChI=1S/C13H18N2O2S/c1-16-11-7-13-12(17-9-18-13)6-10(11)8-15-4-2-14-3-5-15/h6-7,14H,2-5,8-9H2,1H3
InChIKeyZEFHMCMTRXLDSG-UHFFFAOYSA-N
XLogP1.54
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
CID 46736385
2-(5-methoxy-1,3-benzoxathiol-6-yl)ethanol
CID 117303089
5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one
CID 117450140
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-[(5-fluoro-3-methoxy-2-methylphenyl)methyl]piperazine
CID 84700768
1-[[2-methoxy-5-(methoxymethyl)phenyl]methyl]piperazine
CID 117379704
1-[(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine
CID 117454644
7-methoxy-2-methyl-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 83956913
1-[(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117410722

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine?
The IUPAC name of 1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine (CID 117420235) is 1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine.
What is the SMILES notation for 1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine?
The canonical SMILES for 1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine is COc1cc2c(cc1CN1CCNCC1)OCS2.
What is the InChIKey of 1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine?
The InChIKey is ZEFHMCMTRXLDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-16-11-7-13-12(17-9-18-13)6-10(11)8-15-4-2-14-3-5-15/h6-7,14H,2-5,8-9H2,1H3.
What are the key properties of 1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine?
1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine has a molecular weight of 266.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxy-1,3-benzoxathiol-6-yl)methyl]piperazine is sourced from PubChem (CID 117420235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).