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

C14H18N2O4S — CID 66442950

IUPAC2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4S/c17-14(18)9-12-10-21-8-7-15(12)6-5-11-3-1-2-4-13(11)16(19)20/h1-4,12H,5-10H2,(H,17,18)
InChIKeyLNUQVSJSBNKEAU-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.03
Rot. Bonds6

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

2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66442950) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
PubChem CID66442950
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4S/c17-14(18)9-12-10-21-8-7-15(12)6-5-11-3-1-2-4-13(11)16(19)20/h1-4,12H,5-10H2,(H,17,18)
InChIKeyLNUQVSJSBNKEAU-UHFFFAOYSA-N
XLogP2.03
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.03
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-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443984
2-[4-[(4-chloro-2-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443371
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid
CID 63062464
2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid
CID 66443526
2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid
CID 66444709
2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid
CID 66445342
2-[4-(2-anilino-2-oxoethyl)thiomorpholin-3-yl]acetic acid
CID 66445341
2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 115980899
[4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-2-yl]methanamine
CID 103441931
2-[4-(3-fluoropropyl)thiomorpholin-3-yl]acetic acid
CID 81113762

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid (CID 66442950) is 2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is LNUQVSJSBNKEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(18)9-12-10-21-8-7-15(12)6-5-11-3-1-2-4-13(11)16(19)20/h1-4,12H,5-10H2,(H,17,18).
What are the key properties of 2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 310.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66442950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).