3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid

C9H9NO5S — CID 18990355

IUPAC3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid
SMILESO=C(S)CCc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5S/c11-7-4-5(1-2-8(12)16)3-6(9(7)13)10(14)15/h3-4,11,13H,1-2H2,(H,12,16)
InChIKeyVPCLKKWUDVSKID-UHFFFAOYSA-N
MW243.24 g/mol
LogP1.39
Rot. Bonds4

About 3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid

3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid (PubChem CID 18990355) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid.

Molecular Properties

Compound Name3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid
PubChem CID18990355
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid
SMILESO=C(S)CCc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5S/c11-7-4-5(1-2-8(12)16)3-6(9(7)13)10(14)15/h3-4,11,13H,1-2H2,(H,12,16)
InChIKeyVPCLKKWUDVSKID-UHFFFAOYSA-N
XLogP1.39
TPSA100.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid
CID 59594904
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride
CID 18990352
5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol
CID 57062286
5-butyl-2,3-dinitrophenol
CID 101292284
2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
CID 44558895
4-(3-aminopropyl)-2-methoxy-6-nitrophenol
CID 83477660
(3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid
CID 89366686
3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
CID 174517871
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid?
The IUPAC name of 3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid (CID 18990355) is 3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid.
What is the SMILES notation for 3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid?
The canonical SMILES for 3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid is O=C(S)CCc1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid?
The InChIKey is VPCLKKWUDVSKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-7-4-5(1-2-8(12)16)3-6(9(7)13)10(14)15/h3-4,11,13H,1-2H2,(H,12,16).
What are the key properties of 3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid?
3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid has a molecular weight of 243.24 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid is sourced from PubChem (CID 18990355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).