phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride

C15H14ClNO2S — CID 88771740

IUPACphenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride
SMILESCl.O=C(Oc1ccccc1)[C@H](Cc1ccccc1)N=S
InChIInChI=1S/C15H13NO2S.ClH/c17-15(18-13-9-5-2-6-10-13)14(16-19)11-12-7-3-1-4-8-12;/h1-10,14H,11H2;1H/t14-;/m0./s1
InChIKeyLZEXDMOZSBYUEZ-UQKRIMTDSA-N
MW307.80 g/mol
LogP3.36
Rot. Bonds5

About phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride

phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride (PubChem CID 88771740) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride.

Molecular Properties

Compound Namephenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride
PubChem CID88771740
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Namephenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride
SMILESCl.O=C(Oc1ccccc1)[C@H](Cc1ccccc1)N=S
InChIInChI=1S/C15H13NO2S.ClH/c17-15(18-13-9-5-2-6-10-13)14(16-19)11-12-7-3-1-4-8-12;/h1-10,14H,11H2;1H/t14-;/m0./s1
InChIKeyLZEXDMOZSBYUEZ-UQKRIMTDSA-N
XLogP3.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 75291356
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CID 150016333
(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid
CID 54458262
diphenyl 2-(3-phenylpropyl)propanedioate
CID 141391929
phenyl 2-phenylmethoxypropanoate
CID 15731819
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
phenyl N-sulfanylidenecarbamate
CID 13221372
2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid
CID 129143949
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071

Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride?
The IUPAC name of phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride (CID 88771740) is phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride.
What is the SMILES notation for phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride?
The canonical SMILES for phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride is Cl.O=C(Oc1ccccc1)[C@H](Cc1ccccc1)N=S.
What is the InChIKey of phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride?
The InChIKey is LZEXDMOZSBYUEZ-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H13NO2S.ClH/c17-15(18-13-9-5-2-6-10-13)14(16-19)11-12-7-3-1-4-8-12;/h1-10,14H,11H2;1H/t14-;/m0./s1.
What are the key properties of phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride?
phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride has a molecular weight of 307.80 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride is sourced from PubChem (CID 88771740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).