(4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate

C15H14ClNO2S — CID 57076863

IUPAC(4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate
SMILESNc1cccc(C(S)C(=O)OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H14ClNO2S/c16-12-6-4-10(5-7-12)9-19-15(18)14(20)11-2-1-3-13(17)8-11/h1-8,14,20H,9,17H2
InChIKeyUXQYXOYYCQNZEC-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.64
Rot. Bonds4

About (4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate

(4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate (PubChem CID 57076863) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate
PubChem CID57076863
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name(4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate
SMILESNc1cccc(C(S)C(=O)OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H14ClNO2S/c16-12-6-4-10(5-7-12)9-19-15(18)14(20)11-2-1-3-13(17)8-11/h1-8,14,20H,9,17H2
InChIKeyUXQYXOYYCQNZEC-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592381
(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate
CID 129239472
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-chlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61323404
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
2-(3-aminophenyl)-N-(4-chlorophenyl)propanamide
CID 106590705
2-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethanamine
CID 65124586
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
CID 65127089
(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
CID 102801945

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate?
The IUPAC name of (4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate (CID 57076863) is (4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate is Nc1cccc(C(S)C(=O)OCc2ccc(Cl)cc2)c1.
What is the InChIKey of (4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate?
The InChIKey is UXQYXOYYCQNZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-12-6-4-10(5-7-12)9-19-15(18)14(20)11-2-1-3-13(17)8-11/h1-8,14,20H,9,17H2.
What are the key properties of (4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate?
(4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate has a molecular weight of 307.80 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate is sourced from PubChem (CID 57076863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).