1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane

C9H21N2O2S- — CID 57217736

IUPAC1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane
SMILESCC(C)N(CCCNS(=O)[O-])C(C)C
InChIInChI=1S/C9H22N2O2S/c1-8(2)11(9(3)4)7-5-6-10-14(12)13/h8-10H,5-7H2,1-4H3,(H,12,13)/p-1
InChIKeyKGHDKDFYOGHMRA-UHFFFAOYSA-M
MW221.35 g/mol
LogP0.88
Rot. Bonds7

About 1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane

1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane (PubChem CID 57217736) has the molecular formula C9H21N2O2S- and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane.

Molecular Properties

Compound Name1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane
PubChem CID57217736
Molecular FormulaC9H21N2O2S-
Molecular Weight221.35 g/mol
Exact Mass221.13
IUPAC Name1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane
SMILESCC(C)N(CCCNS(=O)[O-])C(C)C
InChIInChI=1S/C9H22N2O2S/c1-8(2)11(9(3)4)7-5-6-10-14(12)13/h8-10H,5-7H2,1-4H3,(H,12,13)/p-1
InChIKeyKGHDKDFYOGHMRA-UHFFFAOYSA-M
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane?
The IUPAC name of 1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane (CID 57217736) is 1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane.
What is the SMILES notation for 1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane?
The canonical SMILES for 1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane is CC(C)N(CCCNS(=O)[O-])C(C)C.
What is the InChIKey of 1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane?
The InChIKey is KGHDKDFYOGHMRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22N2O2S/c1-8(2)11(9(3)4)7-5-6-10-14(12)13/h8-10H,5-7H2,1-4H3,(H,12,13)/p-1.
What are the key properties of 1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane?
1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane has a molecular weight of 221.35 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(propan-2-yl)amino]-3-(sulfinatoamino)propane is sourced from PubChem (CID 57217736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).