6-(methylcarbamoylamino)hexane-1-sulfinate

C8H17N2O3S- — CID 148533155

IUPAC6-(methylcarbamoylamino)hexane-1-sulfinate
SMILESCNC(=O)NCCCCCCS(=O)[O-]
InChIInChI=1S/C8H18N2O3S/c1-9-8(11)10-6-4-2-3-5-7-14(12)13/h2-7H2,1H3,(H,12,13)(H2,9,10,11)/p-1
InChIKeyBUUJFHCDFNMYOG-UHFFFAOYSA-M
MW221.30 g/mol
LogP0.35
Rot. Bonds7

About 6-(methylcarbamoylamino)hexane-1-sulfinate

6-(methylcarbamoylamino)hexane-1-sulfinate (PubChem CID 148533155) has the molecular formula C8H17N2O3S- and a molecular weight of 221.30 g/mol. Its IUPAC name is 6-(methylcarbamoylamino)hexane-1-sulfinate.

Molecular Properties

Compound Name6-(methylcarbamoylamino)hexane-1-sulfinate
PubChem CID148533155
Molecular FormulaC8H17N2O3S-
Molecular Weight221.30 g/mol
Exact Mass221.10
IUPAC Name6-(methylcarbamoylamino)hexane-1-sulfinate
SMILESCNC(=O)NCCCCCCS(=O)[O-]
InChIInChI=1S/C8H18N2O3S/c1-9-8(11)10-6-4-2-3-5-7-14(12)13/h2-7H2,1H3,(H,12,13)(H2,9,10,11)/p-1
InChIKeyBUUJFHCDFNMYOG-UHFFFAOYSA-M
XLogP0.35
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-nonylurea
CID 91937244
1-[8-(carbamoylamino)octyl]-3-methylurea
CID 129172713
5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate
CID 175277259
1-methyl-3-(7-methyloctyl)urea
CID 71899901
lithium;6-(methylcarbamoylamino)hexanoate;phosphanide
CID 59895303
1-methyl-3-(7-oxononyl)urea
CID 158424786
CID 59151849
CID 59151849
1-butyl-3-methylurea;hydrochloride
CID 20501295
1-(2-ethylsulfinylethyl)-3-methylurea
CID 115645018
3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
CID 134183090
1-hex-5-ynyl-3-methylurea
CID 103757181
1-hex-5-enyl-3-methylurea
CID 171623663

Frequently Asked Questions

What is the IUPAC name of 6-(methylcarbamoylamino)hexane-1-sulfinate?
The IUPAC name of 6-(methylcarbamoylamino)hexane-1-sulfinate (CID 148533155) is 6-(methylcarbamoylamino)hexane-1-sulfinate.
What is the SMILES notation for 6-(methylcarbamoylamino)hexane-1-sulfinate?
The canonical SMILES for 6-(methylcarbamoylamino)hexane-1-sulfinate is CNC(=O)NCCCCCCS(=O)[O-].
What is the InChIKey of 6-(methylcarbamoylamino)hexane-1-sulfinate?
The InChIKey is BUUJFHCDFNMYOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2O3S/c1-9-8(11)10-6-4-2-3-5-7-14(12)13/h2-7H2,1H3,(H,12,13)(H2,9,10,11)/p-1.
What are the key properties of 6-(methylcarbamoylamino)hexane-1-sulfinate?
6-(methylcarbamoylamino)hexane-1-sulfinate has a molecular weight of 221.30 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylcarbamoylamino)hexane-1-sulfinate is sourced from PubChem (CID 148533155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).