4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid

C10H19NO3S — CID 2828755

IUPAC4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid
SMILESCC(CC(=O)NC1CCCCC1)S(=O)O
InChIInChI=1S/C10H19NO3S/c1-8(15(13)14)7-10(12)11-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyIFLTWNMMSDXQKA-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.44
Rot. Bonds4

About 4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid

4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid (PubChem CID 2828755) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid.

Molecular Properties

Compound Name4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid
PubChem CID2828755
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid
SMILESCC(CC(=O)NC1CCCCC1)S(=O)O
InChIInChI=1S/C10H19NO3S/c1-8(15(13)14)7-10(12)11-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyIFLTWNMMSDXQKA-UHFFFAOYSA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.44
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 4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid?
The IUPAC name of 4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid (CID 2828755) is 4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid.
What is the SMILES notation for 4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid?
The canonical SMILES for 4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid is CC(CC(=O)NC1CCCCC1)S(=O)O.
What is the InChIKey of 4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid?
The InChIKey is IFLTWNMMSDXQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-8(15(13)14)7-10(12)11-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid?
4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid has a molecular weight of 233.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-4-oxobutane-2-sulfinic acid is sourced from PubChem (CID 2828755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).