3-(pentan-2-ylamino)propyl sulfite

C8H18NO3S- — CID 174541475

IUPAC3-(pentan-2-ylamino)propyl sulfite
SMILESCCCC(C)NCCCOS(=O)[O-]
InChIInChI=1S/C8H19NO3S/c1-3-5-8(2)9-6-4-7-12-13(10)11/h8-9H,3-7H2,1-2H3,(H,10,11)/p-1
InChIKeyNYILGPJMHSQZKE-UHFFFAOYSA-M
MW208.30 g/mol
LogP0.97
Rot. Bonds8

About 3-(pentan-2-ylamino)propyl sulfite

3-(pentan-2-ylamino)propyl sulfite (PubChem CID 174541475) has the molecular formula C8H18NO3S- and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-(pentan-2-ylamino)propyl sulfite.

Molecular Properties

Compound Name3-(pentan-2-ylamino)propyl sulfite
PubChem CID174541475
Molecular FormulaC8H18NO3S-
Molecular Weight208.30 g/mol
Exact Mass208.10
IUPAC Name3-(pentan-2-ylamino)propyl sulfite
SMILESCCCC(C)NCCCOS(=O)[O-]
InChIInChI=1S/C8H19NO3S/c1-3-5-8(2)9-6-4-7-12-13(10)11/h8-9H,3-7H2,1-2H3,(H,10,11)/p-1
InChIKeyNYILGPJMHSQZKE-UHFFFAOYSA-M
XLogP0.97
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pentan-2-ylamino)propyl sulfite?
The IUPAC name of 3-(pentan-2-ylamino)propyl sulfite (CID 174541475) is 3-(pentan-2-ylamino)propyl sulfite.
What is the SMILES notation for 3-(pentan-2-ylamino)propyl sulfite?
The canonical SMILES for 3-(pentan-2-ylamino)propyl sulfite is CCCC(C)NCCCOS(=O)[O-].
What is the InChIKey of 3-(pentan-2-ylamino)propyl sulfite?
The InChIKey is NYILGPJMHSQZKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO3S/c1-3-5-8(2)9-6-4-7-12-13(10)11/h8-9H,3-7H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 3-(pentan-2-ylamino)propyl sulfite?
3-(pentan-2-ylamino)propyl sulfite has a molecular weight of 208.30 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentan-2-ylamino)propyl sulfite is sourced from PubChem (CID 174541475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).