2-(2-nitrophenyl)propanethioic S-acid

C9H9NO3S — CID 21317382

IUPAC2-(2-nitrophenyl)propanethioic S-acid
SMILESCC(C(=O)S)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO3S/c1-6(9(11)14)7-4-2-3-5-8(7)10(12)13/h2-6H,1H3,(H,11,14)
InChIKeyDVKUSSNLYZDBSD-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.15
Rot. Bonds3

About 2-(2-nitrophenyl)propanethioic S-acid

2-(2-nitrophenyl)propanethioic S-acid (PubChem CID 21317382) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(2-nitrophenyl)propanethioic S-acid.

Molecular Properties

Compound Name2-(2-nitrophenyl)propanethioic S-acid
PubChem CID21317382
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2-(2-nitrophenyl)propanethioic S-acid
SMILESCC(C(=O)S)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO3S/c1-6(9(11)14)7-4-2-3-5-8(7)10(12)13/h2-6H,1H3,(H,11,14)
InChIKeyDVKUSSNLYZDBSD-UHFFFAOYSA-N
XLogP2.15
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
prop-2-enyl 2-(2-nitrophenyl)propanoate
CID 101449684
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one
CID 153305315
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
3-(methylamino)-1-(2-nitrophenyl)butan-1-ol
CID 145020704
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)propanethioic S-acid?
The IUPAC name of 2-(2-nitrophenyl)propanethioic S-acid (CID 21317382) is 2-(2-nitrophenyl)propanethioic S-acid.
What is the SMILES notation for 2-(2-nitrophenyl)propanethioic S-acid?
The canonical SMILES for 2-(2-nitrophenyl)propanethioic S-acid is CC(C(=O)S)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)propanethioic S-acid?
The InChIKey is DVKUSSNLYZDBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-6(9(11)14)7-4-2-3-5-8(7)10(12)13/h2-6H,1H3,(H,11,14).
What are the key properties of 2-(2-nitrophenyl)propanethioic S-acid?
2-(2-nitrophenyl)propanethioic S-acid has a molecular weight of 211.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)propanethioic S-acid is sourced from PubChem (CID 21317382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).