propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate

C7H13NO3S — CID 21350816

IUPACpropyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate
SMILESCCCO/C(=N/C(=O)OC)SC
InChIInChI=1S/C7H13NO3S/c1-4-5-11-7(12-3)8-6(9)10-2/h4-5H2,1-3H3/b8-7-
InChIKeyDQMYRZNJCZHZGB-FPLPWBNLSA-N
MW191.25 g/mol
LogP1.90
Rot. Bonds2

About propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate

propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate (PubChem CID 21350816) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate.

Molecular Properties

Compound Namepropyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate
PubChem CID21350816
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Namepropyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate
SMILESCCCO/C(=N/C(=O)OC)SC
InChIInChI=1S/C7H13NO3S/c1-4-5-11-7(12-3)8-6(9)10-2/h4-5H2,1-3H3/b8-7-
InChIKeyDQMYRZNJCZHZGB-FPLPWBNLSA-N
XLogP1.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate?
The IUPAC name of propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate (CID 21350816) is propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate.
What is the SMILES notation for propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate?
The canonical SMILES for propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate is CCCO/C(=N/C(=O)OC)SC.
What is the InChIKey of propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate?
The InChIKey is DQMYRZNJCZHZGB-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-4-5-11-7(12-3)8-6(9)10-2/h4-5H2,1-3H3/b8-7-.
What are the key properties of propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate?
propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate has a molecular weight of 191.25 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1Z)-N-methoxycarbonyl-1-methylsulfanylmethanimidate is sourced from PubChem (CID 21350816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).