methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate

C11H12ClNO3S — CID 134989436

IUPACmethyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate
SMILESCOC(=O)CCNC(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3S/c1-16-10(14)6-7-13-11(15)17-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyONGOSBNXRMFNGN-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.70
Rot. Bonds4

About methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate

methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate (PubChem CID 134989436) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate
PubChem CID134989436
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Namemethyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate
SMILESCOC(=O)CCNC(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3S/c1-16-10(14)6-7-13-11(15)17-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyONGOSBNXRMFNGN-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide
CID 2207240
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 2273690
2-[(4-chlorophenyl)sulfanyl]-N-ethylpropanamide
CID 2865304
N-allyl-2-[(4-chlorophenyl)thio]propanamide
CID 2889882
3-[(4-chlorophenyl)sulfanyl]-N-(3-methoxypropyl)propanamide
CID 2273339
Methyl {2,2-dichloro-1-[(4-chlorophenyl)thio]ethyl}carbamate
CID 2829863
S-(4-chlorophenyl) N-propylcarbamothioate
CID 310213
3-[(4-chlorophenyl)sulfanyl]-N-methylpropanamide
CID 846796
3-[(4-chlorophenyl)sulfanyl]-N-propylpropanamide
CID 1750741
2-[(4-chlorophenyl)sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 1815570
2-(4-Chlorophenylthio)-N-(2-methoxyethyl)propanamide
CID 2865165
N-[3-(p-chlorophenylthio)propyl]propionamide
CID 13018767

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate?
The IUPAC name of methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate (CID 134989436) is methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate is COC(=O)CCNC(=O)Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate?
The InChIKey is ONGOSBNXRMFNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-16-10(14)6-7-13-11(15)17-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,13,15).
What are the key properties of methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate?
methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate has a molecular weight of 273.74 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate is sourced from PubChem (CID 134989436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).