4-carbamoylhexane-2-sulfinic acid

C7H15NO3S — CID 58120546

IUPAC4-carbamoylhexane-2-sulfinic acid
SMILESCCC(CC(C)S(=O)O)C(N)=O
InChIInChI=1S/C7H15NO3S/c1-3-6(7(8)9)4-5(2)12(10)11/h5-6H,3-4H2,1-2H3,(H2,8,9)(H,10,11)
InChIKeyZSQPYKFFIJMSRN-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.50
Rot. Bonds5

About 4-carbamoylhexane-2-sulfinic acid

4-carbamoylhexane-2-sulfinic acid (PubChem CID 58120546) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 4-carbamoylhexane-2-sulfinic acid.

Molecular Properties

Compound Name4-carbamoylhexane-2-sulfinic acid
PubChem CID58120546
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name4-carbamoylhexane-2-sulfinic acid
SMILESCCC(CC(C)S(=O)O)C(N)=O
InChIInChI=1S/C7H15NO3S/c1-3-6(7(8)9)4-5(2)12(10)11/h5-6H,3-4H2,1-2H3,(H2,8,9)(H,10,11)
InChIKeyZSQPYKFFIJMSRN-UHFFFAOYSA-N
XLogP0.50
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxamide
CID 89449425
(2R)-2,4-diethylhexanamide
CID 95562524
4-carbamoyl-2-methylhexanoic acid
CID 20783257
butane-2-sulfinic acid
CID 12672761
4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
dodecane-2,4,6,8-tetracarboxamide
CID 89075509
4-acetyl-2-ethyl-6-methyloctanamide
CID 58825488
2-ethyl-6,6,6-trifluoro-4-methylhexanamide
CID 20705384
(2S,4R)-4-carbamoyl-2-propylhexanoic acid
CID 59815875
(2S)-1-aminopropane-2-sulfinic acid
CID 167729808
2-ethylpentanamide;hydrochloride
CID 121334657
ethane;2-ethylpentanamide
CID 178117178

Frequently Asked Questions

What is the IUPAC name of 4-carbamoylhexane-2-sulfinic acid?
The IUPAC name of 4-carbamoylhexane-2-sulfinic acid (CID 58120546) is 4-carbamoylhexane-2-sulfinic acid.
What is the SMILES notation for 4-carbamoylhexane-2-sulfinic acid?
The canonical SMILES for 4-carbamoylhexane-2-sulfinic acid is CCC(CC(C)S(=O)O)C(N)=O.
What is the InChIKey of 4-carbamoylhexane-2-sulfinic acid?
The InChIKey is ZSQPYKFFIJMSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-3-6(7(8)9)4-5(2)12(10)11/h5-6H,3-4H2,1-2H3,(H2,8,9)(H,10,11).
What are the key properties of 4-carbamoylhexane-2-sulfinic acid?
4-carbamoylhexane-2-sulfinic acid has a molecular weight of 193.27 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoylhexane-2-sulfinic acid is sourced from PubChem (CID 58120546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).