methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate

C13H17NO3S — CID 42901277

IUPACmethyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate
SMILESCOC(=O)CCSC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-10(18-9-8-12(15)17-2)13(16)14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16)
InChIKeyPMSZQSBCJQZULO-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.31
Rot. Bonds6

About methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate

methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate (PubChem CID 42901277) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate
PubChem CID42901277
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate
SMILESCOC(=O)CCSC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-10(18-9-8-12(15)17-2)13(16)14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16)
InChIKeyPMSZQSBCJQZULO-UHFFFAOYSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate (CID 42901277) is methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate is COC(=O)CCSC(C)C(=O)Nc1ccccc1.
What is the InChIKey of methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate?
The InChIKey is PMSZQSBCJQZULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(18-9-8-12(15)17-2)13(16)14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16).
What are the key properties of methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate?
methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate has a molecular weight of 267.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate is sourced from PubChem (CID 42901277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).