(1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid

C8H13NO2S — CID 167016656

IUPAC(1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid
SMILESCNCC1=C[C@@H](S(=O)O)CC=C1
InChIInChI=1S/C8H13NO2S/c1-9-6-7-3-2-4-8(5-7)12(10)11/h2-3,5,8-9H,4,6H2,1H3,(H,10,11)/t8-/m0/s1
InChIKeyUNUOUPMXGCCEFK-QMMMGPOBSA-N
MW187.26 g/mol
LogP0.68
Rot. Bonds3

About (1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid

(1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid (PubChem CID 167016656) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is (1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid.

Molecular Properties

Compound Name(1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid
PubChem CID167016656
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name(1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid
SMILESCNCC1=C[C@@H](S(=O)O)CC=C1
InChIInChI=1S/C8H13NO2S/c1-9-6-7-3-2-4-8(5-7)12(10)11/h2-3,5,8-9H,4,6H2,1H3,(H,10,11)/t8-/m0/s1
InChIKeyUNUOUPMXGCCEFK-QMMMGPOBSA-N
XLogP0.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid?
The IUPAC name of (1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid (CID 167016656) is (1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid.
What is the SMILES notation for (1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid?
The canonical SMILES for (1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid is CNCC1=C[C@@H](S(=O)O)CC=C1.
What is the InChIKey of (1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid?
The InChIKey is UNUOUPMXGCCEFK-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-9-6-7-3-2-4-8(5-7)12(10)11/h2-3,5,8-9H,4,6H2,1H3,(H,10,11)/t8-/m0/s1.
What are the key properties of (1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid?
(1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid has a molecular weight of 187.26 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid is sourced from PubChem (CID 167016656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).