1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane

C4H10NO4S- — CID 57419756

IUPAC1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane
SMILESCC(CO)(CO)NS(=O)[O-]
InChIInChI=1S/C4H11NO4S/c1-4(2-6,3-7)5-10(8)9/h5-7H,2-3H2,1H3,(H,8,9)/p-1
InChIKeyNPGKISVCOUOPAL-UHFFFAOYSA-M
MW168.19 g/mol
LogP-1.89
Rot. Bonds4

About 1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane

1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane (PubChem CID 57419756) has the molecular formula C4H10NO4S- and a molecular weight of 168.19 g/mol. Its IUPAC name is 1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane.

Molecular Properties

Compound Name1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane
PubChem CID57419756
Molecular FormulaC4H10NO4S-
Molecular Weight168.19 g/mol
Exact Mass168.03
IUPAC Name1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane
SMILESCC(CO)(CO)NS(=O)[O-]
InChIInChI=1S/C4H11NO4S/c1-4(2-6,3-7)5-10(8)9/h5-7H,2-3H2,1H3,(H,8,9)/p-1
InChIKeyNPGKISVCOUOPAL-UHFFFAOYSA-M
XLogP-1.89
TPSA92.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane?
The IUPAC name of 1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane (CID 57419756) is 1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane.
What is the SMILES notation for 1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane?
The canonical SMILES for 1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane is CC(CO)(CO)NS(=O)[O-].
What is the InChIKey of 1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane?
The InChIKey is NPGKISVCOUOPAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11NO4S/c1-4(2-6,3-7)5-10(8)9/h5-7H,2-3H2,1H3,(H,8,9)/p-1.
What are the key properties of 1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane?
1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane has a molecular weight of 168.19 g/mol, XLogP of -1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane is sourced from PubChem (CID 57419756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).