3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate

C8H16NO4S- — CID 134183090

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
SMILESCC(C)(C)OC(=O)NCCCS(=O)[O-]
InChIInChI=1S/C8H17NO4S/c1-8(2,3)13-7(10)9-5-4-6-14(11)12/h4-6H2,1-3H3,(H,9,10)(H,11,12)/p-1
InChIKeyVRJLHUDPDDNBHG-UHFFFAOYSA-M
MW222.29 g/mol
LogP0.78
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate

3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate (PubChem CID 134183090) has the molecular formula C8H16NO4S- and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
PubChem CID134183090
Molecular FormulaC8H16NO4S-
Molecular Weight222.29 g/mol
Exact Mass222.08
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
SMILESCC(C)(C)OC(=O)NCCCS(=O)[O-]
InChIInChI=1S/C8H17NO4S/c1-8(2,3)13-7(10)9-5-4-6-14(11)12/h4-6H2,1-3H3,(H,9,10)(H,11,12)/p-1
InChIKeyVRJLHUDPDDNBHG-UHFFFAOYSA-M
XLogP0.78
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(4-methylsulfinylbutyl)carbamate
CID 176958656
tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate
CID 115747869
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate
CID 142223161
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
CID 91098300
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentanoate
CID 83488191
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate (CID 134183090) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate is CC(C)(C)OC(=O)NCCCS(=O)[O-].
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate?
The InChIKey is VRJLHUDPDDNBHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO4S/c1-8(2,3)13-7(10)9-5-4-6-14(11)12/h4-6H2,1-3H3,(H,9,10)(H,11,12)/p-1.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate has a molecular weight of 222.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate is sourced from PubChem (CID 134183090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).