ethane;methyl (1E)-N-methylsulfanylethanimidate

C8H21NOS — CID 143212666

IUPACethane;methyl (1E)-N-methylsulfanylethanimidate
SMILESCC.CC.CO/C(C)=N/SC
InChIInChI=1S/C4H9NOS.2C2H6/c1-4(6-2)5-7-3;2*1-2/h1-3H3;2*1-2H3/b5-4+;;
InChIKeyUTMSGPYFYUDFPE-SFKRKKMESA-N
MW179.33 g/mol
LogP3.38
Rot. Bonds1

About ethane;methyl (1E)-N-methylsulfanylethanimidate

ethane;methyl (1E)-N-methylsulfanylethanimidate (PubChem CID 143212666) has the molecular formula C8H21NOS and a molecular weight of 179.33 g/mol. Its IUPAC name is ethane;methyl (1E)-N-methylsulfanylethanimidate.

Molecular Properties

Compound Nameethane;methyl (1E)-N-methylsulfanylethanimidate
PubChem CID143212666
Molecular FormulaC8H21NOS
Molecular Weight179.33 g/mol
Exact Mass179.13
IUPAC Nameethane;methyl (1E)-N-methylsulfanylethanimidate
SMILESCC.CC.CO/C(C)=N/SC
InChIInChI=1S/C4H9NOS.2C2H6/c1-4(6-2)5-7-3;2*1-2/h1-3H3;2*1-2H3/b5-4+;;
InChIKeyUTMSGPYFYUDFPE-SFKRKKMESA-N
XLogP3.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (1E)-N-methylsulfanylethanimidate?
The IUPAC name of ethane;methyl (1E)-N-methylsulfanylethanimidate (CID 143212666) is ethane;methyl (1E)-N-methylsulfanylethanimidate.
What is the SMILES notation for ethane;methyl (1E)-N-methylsulfanylethanimidate?
The canonical SMILES for ethane;methyl (1E)-N-methylsulfanylethanimidate is CC.CC.CO/C(C)=N/SC.
What is the InChIKey of ethane;methyl (1E)-N-methylsulfanylethanimidate?
The InChIKey is UTMSGPYFYUDFPE-SFKRKKMESA-N. The full InChI is InChI=1S/C4H9NOS.2C2H6/c1-4(6-2)5-7-3;2*1-2/h1-3H3;2*1-2H3/b5-4+;;.
What are the key properties of ethane;methyl (1E)-N-methylsulfanylethanimidate?
ethane;methyl (1E)-N-methylsulfanylethanimidate has a molecular weight of 179.33 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (1E)-N-methylsulfanylethanimidate is sourced from PubChem (CID 143212666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).