3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid

C10H18FNO2S — CID 143236352

IUPAC3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)CNC1CCC=CCC1
InChIInChI=1S/C10H18FNO2S/c11-9(8-15(13)14)7-12-10-5-3-1-2-4-6-10/h1-2,9-10,12H,3-8H2,(H,13,14)
InChIKeyJYLRWLKCUPRVBC-UHFFFAOYSA-N
MW235.32 g/mol
LogP1.63
Rot. Bonds5

About 3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid

3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid (PubChem CID 143236352) has the molecular formula C10H18FNO2S and a molecular weight of 235.32 g/mol. Its IUPAC name is 3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid
PubChem CID143236352
Molecular FormulaC10H18FNO2S
Molecular Weight235.32 g/mol
Exact Mass235.10
IUPAC Name3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)CNC1CCC=CCC1
InChIInChI=1S/C10H18FNO2S/c11-9(8-15(13)14)7-12-10-5-3-1-2-4-6-10/h1-2,9-10,12H,3-8H2,(H,13,14)
InChIKeyJYLRWLKCUPRVBC-UHFFFAOYSA-N
XLogP1.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohex-3-en-1-ylamino)ethanesulfonic acid
CID 129037256
(Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane
CID 143236213
3-(1-Cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid
CID 143236319
2-[[(1R)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 24752847
2-[[(1S)-cyclohex-2-en-1-yl]amino]ethanesulfonic acid
CID 24820115
3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 42627351
2-[[(1R)-cyclohex-2-en-1-yl]amino]ethanesulfonic acid
CID 44228997
3-[[(1S)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 46829303
2-[[(1S)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 53338892
3-[[(1R)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 53361980
3-[[(1R)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 126456395
2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid
CID 143236214

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid?
The IUPAC name of 3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid (CID 143236352) is 3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid?
The canonical SMILES for 3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid is O=S(O)CC(F)CNC1CCC=CCC1.
What is the InChIKey of 3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid?
The InChIKey is JYLRWLKCUPRVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO2S/c11-9(8-15(13)14)7-12-10-5-3-1-2-4-6-10/h1-2,9-10,12H,3-8H2,(H,13,14).
What are the key properties of 3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid?
3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid has a molecular weight of 235.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid is sourced from PubChem (CID 143236352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).