4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane

C10H16NO3S- — CID 156566214

IUPAC4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane
SMILESC=C/C=C/N(CC1CCOCC1)S(=O)[O-]
InChIInChI=1S/C10H17NO3S/c1-2-3-6-11(15(12)13)9-10-4-7-14-8-5-10/h2-3,6,10H,1,4-5,7-9H2,(H,12,13)/p-1/b6-3+
InChIKeyIOLWBXILXUOBIH-ZZXKWVIFSA-M
MW230.31 g/mol
LogP1.21
Rot. Bonds5

About 4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane

4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane (PubChem CID 156566214) has the molecular formula C10H16NO3S- and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane.

Molecular Properties

Compound Name4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane
PubChem CID156566214
Molecular FormulaC10H16NO3S-
Molecular Weight230.31 g/mol
Exact Mass230.09
IUPAC Name4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane
SMILESC=C/C=C/N(CC1CCOCC1)S(=O)[O-]
InChIInChI=1S/C10H17NO3S/c1-2-3-6-11(15(12)13)9-10-4-7-14-8-5-10/h2-3,6,10H,1,4-5,7-9H2,(H,12,13)/p-1/b6-3+
InChIKeyIOLWBXILXUOBIH-ZZXKWVIFSA-M
XLogP1.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 155331220
3-prop-2-enyloxolane
CID 22481091
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CID 155624811
oxan-4-ylmethanesulfinic acid
CID 115012984
N-methyl-N-(oxan-4-ylmethyl)cyclopropanamine
CID 70661195
1-(oxan-4-yl)pent-4-en-2-one
CID 116659446
N-methoxy-N-methyl-1-(oxan-4-yl)methanamine
CID 130638258
N-(bromomethyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 115262142
N-(oxan-4-ylmethyl)-N-propan-2-ylmethanesulfonamide
CID 21034326
(2S)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine
CID 103934675
5-methyl-6-[methyl(oxan-4-ylmethyl)amino]pyridine-3-carbaldehyde
CID 80631209
5-(oxolan-3-yl)pent-1-en-3-one
CID 131226975

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane?
The IUPAC name of 4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane (CID 156566214) is 4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane.
What is the SMILES notation for 4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane?
The canonical SMILES for 4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane is C=C/C=C/N(CC1CCOCC1)S(=O)[O-].
What is the InChIKey of 4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane?
The InChIKey is IOLWBXILXUOBIH-ZZXKWVIFSA-M. The full InChI is InChI=1S/C10H17NO3S/c1-2-3-6-11(15(12)13)9-10-4-7-14-8-5-10/h2-3,6,10H,1,4-5,7-9H2,(H,12,13)/p-1/b6-3+.
What are the key properties of 4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane?
4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane has a molecular weight of 230.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1E)-buta-1,3-dienyl]-sulfinatoamino]methyl]oxane is sourced from PubChem (CID 156566214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).