methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate

C12H12ClNO3S — CID 42597819

IUPACmethyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1Cl)CSC(N)=O
InChIInChI=1S/C12H12ClNO3S/c1-17-11(15)9(7-18-12(14)16)6-8-4-2-3-5-10(8)13/h2-6H,7H2,1H3,(H2,14,16)/b9-6+
InChIKeyYZYAAVDEHRINGJ-RMKNXTFCSA-N
MW285.75 g/mol
LogP2.71
Rot. Bonds4

About methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate

methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 42597819) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID42597819
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Namemethyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1Cl)CSC(N)=O
InChIInChI=1S/C12H12ClNO3S/c1-17-11(15)9(7-18-12(14)16)6-8-4-2-3-5-10(8)13/h2-6H,7H2,1H3,(H2,14,16)/b9-6+
InChIKeyYZYAAVDEHRINGJ-RMKNXTFCSA-N
XLogP2.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate (CID 42597819) is methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1Cl)CSC(N)=O.
What is the InChIKey of methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is YZYAAVDEHRINGJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-17-11(15)9(7-18-12(14)16)6-8-4-2-3-5-10(8)13/h2-6H,7H2,1H3,(H2,14,16)/b9-6+.
What are the key properties of methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate?
methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 285.75 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 42597819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).