methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate

C9H11NO4S2 — CID 132557861

IUPACmethyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H11NO4S2/c1-14-9(11)6-16-8(5-10(12)13)7-3-2-4-15-7/h2-4,8H,5-6H2,1H3/t8-/m0/s1
InChIKeyNANRPFKOEKIFGD-QMMMGPOBSA-N
MW261.32 g/mol
LogP1.97
Rot. Bonds6

About methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate

methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate (PubChem CID 132557861) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate
PubChem CID132557861
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Namemethyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H11NO4S2/c1-14-9(11)6-16-8(5-10(12)13)7-3-2-4-15-7/h2-4,8H,5-6H2,1H3/t8-/m0/s1
InChIKeyNANRPFKOEKIFGD-QMMMGPOBSA-N
XLogP1.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-2-nitro-1-thiophen-2-ylethanol
CID 687342
O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate
CID 88792668
3-nitro-2-thiophen-2-ylpropan-1-amine
CID 10726209
N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide
CID 12033166
methyl 2-[methyl(1-thiophen-2-ylethyl)amino]acetate
CID 60699787
1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole
CID 102178700
methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate
CID 18383983
2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
CID 154708487
2-methyl-N-[(1R)-2-nitro-1-thiophen-2-ylethyl]propane-2-sulfinamide
CID 169115165
methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate
CID 2821096
methyl 4-(1-thiophen-2-ylethylamino)butanoate
CID 43534511
methyl 3-(1-thiophen-2-ylpropylamino)propanoate
CID 43139675

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate?
The IUPAC name of methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate (CID 132557861) is methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate is COC(=O)CS[C@@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate?
The InChIKey is NANRPFKOEKIFGD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO4S2/c1-14-9(11)6-16-8(5-10(12)13)7-3-2-4-15-7/h2-4,8H,5-6H2,1H3/t8-/m0/s1.
What are the key properties of methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate?
methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate has a molecular weight of 261.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate is sourced from PubChem (CID 132557861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).