methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate

C12H15NO4S2 — CID 82177695

IUPACmethyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C12H15NO4S2/c1-8(12(14)17-2)19(15,16)7-9-4-3-5-10(6-9)11(13)18/h3-6,8H,7H2,1-2H3,(H2,13,18)
InChIKeyKGOGFYYPSPIHLY-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.80
Rot. Bonds5

About methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate

methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate (PubChem CID 82177695) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
PubChem CID82177695
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Namemethyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C12H15NO4S2/c1-8(12(14)17-2)19(15,16)7-9-4-3-5-10(6-9)11(13)18/h3-6,8H,7H2,1-2H3,(H2,13,18)
InChIKeyKGOGFYYPSPIHLY-UHFFFAOYSA-N
XLogP0.80
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 62312237
3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide
CID 82178406
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 61467887
3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide
CID 82178456
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate?
The IUPAC name of methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate (CID 82177695) is methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate.
What is the SMILES notation for methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate?
The canonical SMILES for methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate is COC(=O)C(C)S(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate?
The InChIKey is KGOGFYYPSPIHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-8(12(14)17-2)19(15,16)7-9-4-3-5-10(6-9)11(13)18/h3-6,8H,7H2,1-2H3,(H2,13,18).
What are the key properties of methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate?
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate has a molecular weight of 301.39 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate is sourced from PubChem (CID 82177695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).