2-methyl-1-nitropropane-1-thiol

C4H9NO2S — CID 139794699

IUPAC2-methyl-1-nitropropane-1-thiol
SMILESCC(C)C(S)[N+](=O)[O-]
InChIInChI=1S/C4H9NO2S/c1-3(2)4(8)5(6)7/h3-4,8H,1-2H3
InChIKeyPNDKSDSVDOONHA-UHFFFAOYSA-N
MW135.19 g/mol
LogP1.17
Rot. Bonds2

About 2-methyl-1-nitropropane-1-thiol

2-methyl-1-nitropropane-1-thiol (PubChem CID 139794699) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is 2-methyl-1-nitropropane-1-thiol.

Molecular Properties

Compound Name2-methyl-1-nitropropane-1-thiol
PubChem CID139794699
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name2-methyl-1-nitropropane-1-thiol
SMILESCC(C)C(S)[N+](=O)[O-]
InChIInChI=1S/C4H9NO2S/c1-3(2)4(8)5(6)7/h3-4,8H,1-2H3
InChIKeyPNDKSDSVDOONHA-UHFFFAOYSA-N
XLogP1.17
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-methyl-3-nitrobutane
CID 13185641
1-nitroethylphosphane
CID 89147319
potassium 1-nitroethanolate
CID 101085217
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389
(2R)-3-nitrobutan-2-ol
CID 57132293
diazanium;2-methylpropan-1-olate;nitrate
CID 141168982
(3S)-2-fluoro-3-nitrobutane
CID 126762385
(4S)-3-methyl-4-nitropentanal
CID 101090207
(2S)-3-methyl-1-nitrobutan-2-amine
CID 162022733
2-methylbutane;nitric acid
CID 158412732
2-bromo-1,1-dinitropropane
CID 174675977

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nitropropane-1-thiol?
The IUPAC name of 2-methyl-1-nitropropane-1-thiol (CID 139794699) is 2-methyl-1-nitropropane-1-thiol.
What is the SMILES notation for 2-methyl-1-nitropropane-1-thiol?
The canonical SMILES for 2-methyl-1-nitropropane-1-thiol is CC(C)C(S)[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-nitropropane-1-thiol?
The InChIKey is PNDKSDSVDOONHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c1-3(2)4(8)5(6)7/h3-4,8H,1-2H3.
What are the key properties of 2-methyl-1-nitropropane-1-thiol?
2-methyl-1-nitropropane-1-thiol has a molecular weight of 135.19 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nitropropane-1-thiol is sourced from PubChem (CID 139794699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).