methyl 2-propylsulfanylethanimidate

C6H13NOS — CID 65128996

IUPACmethyl 2-propylsulfanylethanimidate
SMILES[H]/N=C(/CSCCC)OC
InChIInChI=1S/C6H13NOS/c1-3-4-9-5-6(7)8-2/h7H,3-5H2,1-2H3/b7-6-
InChIKeySXWZUGOVMKRBDN-SREVYHEPSA-N
MW147.24 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-propylsulfanylethanimidate

methyl 2-propylsulfanylethanimidate (PubChem CID 65128996) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is methyl 2-propylsulfanylethanimidate.

Molecular Properties

Compound Namemethyl 2-propylsulfanylethanimidate
PubChem CID65128996
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Namemethyl 2-propylsulfanylethanimidate
SMILES[H]/N=C(/CSCCC)OC
InChIInChI=1S/C6H13NOS/c1-3-4-9-5-6(7)8-2/h7H,3-5H2,1-2H3/b7-6-
InChIKeySXWZUGOVMKRBDN-SREVYHEPSA-N
XLogP1.75
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-propylsulfanylethanimidate?
The IUPAC name of methyl 2-propylsulfanylethanimidate (CID 65128996) is methyl 2-propylsulfanylethanimidate.
What is the SMILES notation for methyl 2-propylsulfanylethanimidate?
The canonical SMILES for methyl 2-propylsulfanylethanimidate is [H]/N=C(/CSCCC)OC.
What is the InChIKey of methyl 2-propylsulfanylethanimidate?
The InChIKey is SXWZUGOVMKRBDN-SREVYHEPSA-N. The full InChI is InChI=1S/C6H13NOS/c1-3-4-9-5-6(7)8-2/h7H,3-5H2,1-2H3/b7-6-.
What are the key properties of methyl 2-propylsulfanylethanimidate?
methyl 2-propylsulfanylethanimidate has a molecular weight of 147.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propylsulfanylethanimidate is sourced from PubChem (CID 65128996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).