methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride

C6H10ClNO3S — CID 17138979

IUPACmethyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride
SMILESCl.[H]/N=C/SC(C(C)=O)C(=O)OC
InChIInChI=1S/C6H9NO3S.ClH/c1-4(8)5(11-3-7)6(9)10-2;/h3,5,7H,1-2H3;1H/b7-3+;
InChIKeyPTHSIACVWYACQE-CDQVLDCRSA-N
MW211.67 g/mol
LogP0.88
Rot. Bonds4

About methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride

methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride (PubChem CID 17138979) has the molecular formula C6H10ClNO3S and a molecular weight of 211.67 g/mol. Its IUPAC name is methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride
PubChem CID17138979
Molecular FormulaC6H10ClNO3S
Molecular Weight211.67 g/mol
Exact Mass211.01
IUPAC Namemethyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride
SMILESCl.[H]/N=C/SC(C(C)=O)C(=O)OC
InChIInChI=1S/C6H9NO3S.ClH/c1-4(8)5(11-3-7)6(9)10-2;/h3,5,7H,1-2H3;1H/b7-3+;
InChIKeyPTHSIACVWYACQE-CDQVLDCRSA-N
XLogP0.88
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride?
The IUPAC name of methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride (CID 17138979) is methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride.
What is the SMILES notation for methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride?
The canonical SMILES for methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride is Cl.[H]/N=C/SC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride?
The InChIKey is PTHSIACVWYACQE-CDQVLDCRSA-N. The full InChI is InChI=1S/C6H9NO3S.ClH/c1-4(8)5(11-3-7)6(9)10-2;/h3,5,7H,1-2H3;1H/b7-3+;.
What are the key properties of methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride?
methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride has a molecular weight of 211.67 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride is sourced from PubChem (CID 17138979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).