prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride

C12H13ClN2O2S — CID 2731991

IUPACprop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cccc(C(=O)OCC#C)c1
InChIInChI=1S/C12H12N2O2S.ClH/c1-2-6-16-11(15)10-5-3-4-9(7-10)8-17-12(13)14;/h1,3-5,7H,6,8H2,(H3,13,14);1H
InChIKeyHVKSPGKTYIOOMX-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.03
Rot. Bonds4

About prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride

prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride (PubChem CID 2731991) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride.

Molecular Properties

Compound Nameprop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
PubChem CID2731991
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Nameprop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cccc(C(=O)OCC#C)c1
InChIInChI=1S/C12H12N2O2S.ClH/c1-2-6-16-11(15)10-5-3-4-9(7-10)8-17-12(13)14;/h1,3-5,7H,6,8H2,(H3,13,14);1H
InChIKeyHVKSPGKTYIOOMX-UHFFFAOYSA-N
XLogP2.03
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride?
The IUPAC name of prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride (CID 2731991) is prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride.
What is the SMILES notation for prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride?
The canonical SMILES for prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride is Cl.[H]/N=C(\N)SCc1cccc(C(=O)OCC#C)c1.
What is the InChIKey of prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride?
The InChIKey is HVKSPGKTYIOOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S.ClH/c1-2-6-16-11(15)10-5-3-4-9(7-10)8-17-12(13)14;/h1,3-5,7H,6,8H2,(H3,13,14);1H.
What are the key properties of prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride?
prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride has a molecular weight of 284.77 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride is sourced from PubChem (CID 2731991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).