2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid

C14H18N2O4S — CID 66443984

IUPAC2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCc1c(CN2CCSCC2CC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4S/c1-10-11(3-2-4-13(10)16(19)20)8-15-5-6-21-9-12(15)7-14(17)18/h2-4,12H,5-9H2,1H3,(H,17,18)
InChIKeyVDOTVKMCTOBGBL-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.30
Rot. Bonds5

About 2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443984) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443984
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCc1c(CN2CCSCC2CC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4S/c1-10-11(3-2-4-13(10)16(19)20)8-15-5-6-21-9-12(15)7-14(17)18/h2-4,12H,5-9H2,1H3,(H,17,18)
InChIKeyVDOTVKMCTOBGBL-UHFFFAOYSA-N
XLogP2.30
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66442950
2-[4-[(4-chloro-2-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443371
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 63847296
2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443800
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114484659
2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 115980899
(3R,6S)-6-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95302032
2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 113277191

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid (CID 66443984) is 2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid is Cc1c(CN2CCSCC2CC(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is VDOTVKMCTOBGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10-11(3-2-4-13(10)16(19)20)8-15-5-6-21-9-12(15)7-14(17)18/h2-4,12H,5-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).