2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate

C10H16NO3S- — CID 170754375

IUPAC2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate
SMILESCC(CCc1ccco1)NCCS(=O)[O-]
InChIInChI=1S/C10H17NO3S/c1-9(11-6-8-15(12)13)4-5-10-3-2-7-14-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,12,13)/p-1
InChIKeyGHBKTIHOCDYKBO-UHFFFAOYSA-M
MW230.31 g/mol
LogP1.07
Rot. Bonds7

About 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate

2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate (PubChem CID 170754375) has the molecular formula C10H16NO3S- and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate.

Molecular Properties

Compound Name2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate
PubChem CID170754375
Molecular FormulaC10H16NO3S-
Molecular Weight230.31 g/mol
Exact Mass230.09
IUPAC Name2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate
SMILESCC(CCc1ccco1)NCCS(=O)[O-]
InChIInChI=1S/C10H17NO3S/c1-9(11-6-8-15(12)13)4-5-10-3-2-7-14-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,12,13)/p-1
InChIKeyGHBKTIHOCDYKBO-UHFFFAOYSA-M
XLogP1.07
TPSA65.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate?
The IUPAC name of 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate (CID 170754375) is 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate.
What is the SMILES notation for 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate?
The canonical SMILES for 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate is CC(CCc1ccco1)NCCS(=O)[O-].
What is the InChIKey of 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate?
The InChIKey is GHBKTIHOCDYKBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17NO3S/c1-9(11-6-8-15(12)13)4-5-10-3-2-7-14-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate?
2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate has a molecular weight of 230.31 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-yl)butan-2-ylamino]ethanesulfinate is sourced from PubChem (CID 170754375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).