2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid

C10H11NO4S — CID 81228054

IUPAC2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
SMILESCC(C)(Sc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H11NO4S/c1-10(2,9(12)13)16-8-5-3-4-7(6-8)11(14)15/h3-6H,1-2H3,(H,12,13)
InChIKeyRIHUWHKLXAWKPL-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.55
Rot. Bonds4

About 2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid

2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid (PubChem CID 81228054) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
PubChem CID81228054
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
SMILESCC(C)(Sc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H11NO4S/c1-10(2,9(12)13)16-8-5-3-4-7(6-8)11(14)15/h3-6H,1-2H3,(H,12,13)
InChIKeyRIHUWHKLXAWKPL-UHFFFAOYSA-N
XLogP2.55
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
CID 81227806
2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol
CID 171071962
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
CID 132576096
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid
CID 174784405
S-(3-nitrophenyl) N-phenylcarbamothioate
CID 71371517
S-(3-nitrophenyl) methanethioate
CID 91545239
2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid
CID 65261361
2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid
CID 130409085
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid (CID 81228054) is 2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid is CC(C)(Sc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid?
The InChIKey is RIHUWHKLXAWKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-10(2,9(12)13)16-8-5-3-4-7(6-8)11(14)15/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid?
2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid has a molecular weight of 241.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 81228054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).