ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate

C11H25NO4S — CID 143172893

IUPACethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate
SMILESC=C.CC.COC(=O)CC(C)C[N+](=O)[O-].CS
InChIInChI=1S/C6H11NO4.C2H6.C2H4.CH4S/c1-5(4-7(9)10)3-6(8)11-2;3*1-2/h5H,3-4H2,1-2H3;1-2H3;1-2H2;2H,1H3
InChIKeyBDTMKWDAJFMDJG-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.84
Rot. Bonds4

About ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate

ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate (PubChem CID 143172893) has the molecular formula C11H25NO4S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate.

Molecular Properties

Compound Nameethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate
PubChem CID143172893
Molecular FormulaC11H25NO4S
Molecular Weight267.39 g/mol
Exact Mass267.15
IUPAC Nameethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate
SMILESC=C.CC.COC(=O)CC(C)C[N+](=O)[O-].CS
InChIInChI=1S/C6H11NO4.C2H6.C2H4.CH4S/c1-5(4-7(9)10)3-6(8)11-2;3*1-2/h5H,3-4H2,1-2H3;1-2H3;1-2H2;2H,1H3
InChIKeyBDTMKWDAJFMDJG-UHFFFAOYSA-N
XLogP2.84
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-4-nitrobutanoate
CID 145275611
methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate
CID 18383983
methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl 4-hydroxy-5-nitropentanoate
CID 75032951
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl 3-(cyclohexylmethyl)-4-nitrobutanoate
CID 15491247
(3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide
CID 143172881
methyl 4-nitro-3-piperidin-4-ylbutanoate
CID 122453970
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate?
The IUPAC name of ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate (CID 143172893) is ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate.
What is the SMILES notation for ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate?
The canonical SMILES for ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate is C=C.CC.COC(=O)CC(C)C[N+](=O)[O-].CS.
What is the InChIKey of ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate?
The InChIKey is BDTMKWDAJFMDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4.C2H6.C2H4.CH4S/c1-5(4-7(9)10)3-6(8)11-2;3*1-2/h5H,3-4H2,1-2H3;1-2H3;1-2H2;2H,1H3.
What are the key properties of ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate?
ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate has a molecular weight of 267.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate is sourced from PubChem (CID 143172893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).