3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid

C9H19NO2S — CID 142978231

IUPAC3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid
SMILESCC1(NCCCS(=O)O)CCCC1
InChIInChI=1S/C9H19NO2S/c1-9(5-2-3-6-9)10-7-4-8-13(11)12/h10H,2-8H2,1H3,(H,11,12)
InChIKeyVBWGCTJWEDFZHE-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.52
Rot. Bonds5

About 3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid

3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid (PubChem CID 142978231) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid
PubChem CID142978231
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid
SMILESCC1(NCCCS(=O)O)CCCC1
InChIInChI=1S/C9H19NO2S/c1-9(5-2-3-6-9)10-7-4-8-13(11)12/h10H,2-8H2,1H3,(H,11,12)
InChIKeyVBWGCTJWEDFZHE-UHFFFAOYSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-((2-Ethylhexyl)amino)ethanesulphonic acid
CID 3023955
3-(Cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58691837
(2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691850
(2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691867
3-(Cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691929
(2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691939
3-(Cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691959
(2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691997
(2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 69467609
(2R)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 69634809
(2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid
CID 87845979
(2R)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 87925358

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid?
The IUPAC name of 3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid (CID 142978231) is 3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid?
The canonical SMILES for 3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid is CC1(NCCCS(=O)O)CCCC1.
What is the InChIKey of 3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid?
The InChIKey is VBWGCTJWEDFZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(5-2-3-6-9)10-7-4-8-13(11)12/h10H,2-8H2,1H3,(H,11,12).
What are the key properties of 3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid?
3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid has a molecular weight of 205.32 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclopentyl)amino]propane-1-sulfinic acid is sourced from PubChem (CID 142978231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).