ethyl 3-phenylsulfanylpropanimidate;hydrochloride

C11H16ClNOS — CID 134347985

IUPACethyl 3-phenylsulfanylpropanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCSc1ccccc1)OCC
InChIInChI=1S/C11H15NOS.ClH/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10;/h3-7,12H,2,8-9H2,1H3;1H/b12-11-;
InChIKeyZKFCPNUPKSURFD-AFEZEDKISA-N
MW245.78 g/mol
LogP3.60
Rot. Bonds5

About ethyl 3-phenylsulfanylpropanimidate;hydrochloride

ethyl 3-phenylsulfanylpropanimidate;hydrochloride (PubChem CID 134347985) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is ethyl 3-phenylsulfanylpropanimidate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-phenylsulfanylpropanimidate;hydrochloride
PubChem CID134347985
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Nameethyl 3-phenylsulfanylpropanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCSc1ccccc1)OCC
InChIInChI=1S/C11H15NOS.ClH/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10;/h3-7,12H,2,8-9H2,1H3;1H/b12-11-;
InChIKeyZKFCPNUPKSURFD-AFEZEDKISA-N
XLogP3.60
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 3-phenylsulfanylpropanimidate;hydrochloride?
The IUPAC name of ethyl 3-phenylsulfanylpropanimidate;hydrochloride (CID 134347985) is ethyl 3-phenylsulfanylpropanimidate;hydrochloride.
What is the SMILES notation for ethyl 3-phenylsulfanylpropanimidate;hydrochloride?
The canonical SMILES for ethyl 3-phenylsulfanylpropanimidate;hydrochloride is Cl.[H]/N=C(/CCSc1ccccc1)OCC.
What is the InChIKey of ethyl 3-phenylsulfanylpropanimidate;hydrochloride?
The InChIKey is ZKFCPNUPKSURFD-AFEZEDKISA-N. The full InChI is InChI=1S/C11H15NOS.ClH/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10;/h3-7,12H,2,8-9H2,1H3;1H/b12-11-;.
What are the key properties of ethyl 3-phenylsulfanylpropanimidate;hydrochloride?
ethyl 3-phenylsulfanylpropanimidate;hydrochloride has a molecular weight of 245.78 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylsulfanylpropanimidate;hydrochloride is sourced from PubChem (CID 134347985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).