3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid

C9H17NO3S — CID 42627351

IUPAC3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN[C@@H]1C=CCCC1
InChIInChI=1S/C9H17NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h2,5,9-10H,1,3-4,6-8H2,(H,11,12,13)/t9-/m1/s1
InChIKeyPJSIWLVSUASYES-SECBINFHSA-N
MW219.31 g/mol
LogP0.96
Rot. Bonds5

About 3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid

3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid (PubChem CID 42627351) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
PubChem CID42627351
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN[C@@H]1C=CCCC1
InChIInChI=1S/C9H17NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h2,5,9-10H,1,3-4,6-8H2,(H,11,12,13)/t9-/m1/s1
InChIKeyPJSIWLVSUASYES-SECBINFHSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Oleyltaurin
CID 87666866
2-(Cyclohexen-1-ylamino)ethanesulfonic acid
CID 92044988
2-(Cyclohex-3-en-1-ylamino)ethanesulfonic acid
CID 129037256
N-arachidonyl taurine
CID 140358912
3-(Cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid
CID 143236352
(E)-3-(cyclohexylamino)prop-1-ene-1-sulfonic acid
CID 4369565
3-(Cyclohexen-1-ylamino)propane-1-sulfonic acid
CID 16122574
2-[[(1R)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 24752847
2-[[(1S)-cyclohex-2-en-1-yl]amino]ethanesulfonic acid
CID 24820115
2-[[(1R)-cyclohex-2-en-1-yl]amino]ethanesulfonic acid
CID 44228997
2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
CID 44968176
3-[[(1S)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 46829303

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid (CID 42627351) is 3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid is O=S(=O)(O)CCCN[C@@H]1C=CCCC1.
What is the InChIKey of 3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid?
The InChIKey is PJSIWLVSUASYES-SECBINFHSA-N. The full InChI is InChI=1S/C9H17NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h2,5,9-10H,1,3-4,6-8H2,(H,11,12,13)/t9-/m1/s1.
What are the key properties of 3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid?
3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid has a molecular weight of 219.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 42627351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).