3-(furan-2-ylmethylamino)propane-1-sulfinate

C8H12NO3S- — CID 174965777

IUPAC3-(furan-2-ylmethylamino)propane-1-sulfinate
SMILESO=S([O-])CCCNCc1ccco1
InChIInChI=1S/C8H13NO3S/c10-13(11)6-2-4-9-7-8-3-1-5-12-8/h1,3,5,9H,2,4,6-7H2,(H,10,11)/p-1
InChIKeyCZVZUZURARPHGL-UHFFFAOYSA-M
MW202.25 g/mol
LogP0.64
Rot. Bonds6

About 3-(furan-2-ylmethylamino)propane-1-sulfinate

3-(furan-2-ylmethylamino)propane-1-sulfinate (PubChem CID 174965777) has the molecular formula C8H12NO3S- and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)propane-1-sulfinate.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)propane-1-sulfinate
PubChem CID174965777
Molecular FormulaC8H12NO3S-
Molecular Weight202.25 g/mol
Exact Mass202.05
IUPAC Name3-(furan-2-ylmethylamino)propane-1-sulfinate
SMILESO=S([O-])CCCNCc1ccco1
InChIInChI=1S/C8H13NO3S/c10-13(11)6-2-4-9-7-8-3-1-5-12-8/h1,3,5,9H,2,4,6-7H2,(H,10,11)/p-1
InChIKeyCZVZUZURARPHGL-UHFFFAOYSA-M
XLogP0.64
TPSA65.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.64
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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Related Compounds

N,N'-bis(furan-2-ylmethyl)pentane-1,5-diamine
CID 170781680
3-(aziridin-1-yl)-N-(furan-2-ylmethyl)propan-1-amine
CID 22213998
N'-(furan-2-ylmethyl)hexane-1,6-diamine
CID 61150200
4-(furan-2-ylmethylamino)butanehydrazide
CID 30031566
methyl 4-(furan-2-ylmethylamino)butanoate
CID 30403384
5-(furan-2-ylmethylamino)pentan-2-ol
CID 79200814
(3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine
CID 66594455
N-(furan-2-ylmethyl)-4-(2-methylphenoxy)butan-1-amine
CID 16614204
N-(furan-2-ylmethyl)-3-propan-2-yloxypropan-1-amine
CID 3155080
6-(2-ethoxyphenoxy)-N-(furan-2-ylmethyl)hexan-1-amine
CID 2364400
N-(furan-2-ylmethyl)-2-naphthalen-2-ylethanamine
CID 54884386
4-(furan-2-ylmethylamino)-N'-hydroxybutanimidamide
CID 77029971

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)propane-1-sulfinate?
The IUPAC name of 3-(furan-2-ylmethylamino)propane-1-sulfinate (CID 174965777) is 3-(furan-2-ylmethylamino)propane-1-sulfinate.
What is the SMILES notation for 3-(furan-2-ylmethylamino)propane-1-sulfinate?
The canonical SMILES for 3-(furan-2-ylmethylamino)propane-1-sulfinate is O=S([O-])CCCNCc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethylamino)propane-1-sulfinate?
The InChIKey is CZVZUZURARPHGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO3S/c10-13(11)6-2-4-9-7-8-3-1-5-12-8/h1,3,5,9H,2,4,6-7H2,(H,10,11)/p-1.
What are the key properties of 3-(furan-2-ylmethylamino)propane-1-sulfinate?
3-(furan-2-ylmethylamino)propane-1-sulfinate has a molecular weight of 202.25 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)propane-1-sulfinate is sourced from PubChem (CID 174965777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).