methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride

C10H13ClN2O2S — CID 14275685

IUPACmethyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccccc1C(=O)OC
InChIInChI=1S/C10H12N2O2S.ClH/c1-14-9(13)8-5-3-2-4-7(8)6-15-10(11)12;/h2-5H,6H2,1H3,(H3,11,12);1H
InChIKeyMJBVVAVPVPRFTJ-UHFFFAOYSA-N
MW260.75 g/mol
LogP2.02
Rot. Bonds3

About methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride

methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride (PubChem CID 14275685) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
PubChem CID14275685
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Namemethyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccccc1C(=O)OC
InChIInChI=1S/C10H12N2O2S.ClH/c1-14-9(13)8-5-3-2-4-7(8)6-15-10(11)12;/h2-5H,6H2,1H3,(H3,11,12);1H
InChIKeyMJBVVAVPVPRFTJ-UHFFFAOYSA-N
XLogP2.02
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride?
The IUPAC name of methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride (CID 14275685) is methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride?
The InChIKey is MJBVVAVPVPRFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S.ClH/c1-14-9(13)8-5-3-2-4-7(8)6-15-10(11)12;/h2-5H,6H2,1H3,(H3,11,12);1H.
What are the key properties of methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride?
methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride has a molecular weight of 260.75 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride is sourced from PubChem (CID 14275685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).