3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid

C10H21NO3S — CID 142978426

IUPAC3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid
SMILESO=S(O)CCCNC1(CO)CCCCC1
InChIInChI=1S/C10H21NO3S/c12-9-10(5-2-1-3-6-10)11-7-4-8-15(13)14/h11-12H,1-9H2,(H,13,14)
InChIKeyTWAKMTBOSUTSHX-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.88
Rot. Bonds6

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

3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid (PubChem CID 142978426) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid
PubChem CID142978426
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid
SMILESO=S(O)CCCNC1(CO)CCCCC1
InChIInChI=1S/C10H21NO3S/c12-9-10(5-2-1-3-6-10)11-7-4-8-15(13)14/h11-12H,1-9H2,(H,13,14)
InChIKeyTWAKMTBOSUTSHX-UHFFFAOYSA-N
XLogP0.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-Cyclohexyl-2-(2-ethylsulfonylethylamino)propan-1-ol
CID 72002654
2-Cyclohexyl-2-(3-methylsulfonylpropylamino)propan-1-ol
CID 72002656
2-Cyclohexyl-2-(2-methylsulfonylethylamino)propan-1-ol
CID 72002682
3-[[1-(Hydroxymethyl)cyclopentyl]amino]propane-1-sulfonic acid
CID 9881194
3-{[1-(Hydroxymethyl)cyclohexyl]amino}propane-1-sulfonic acid
CID 59771467
[1-[(1,1-Dioxothian-4-yl)amino]cyclohexyl]methanol
CID 55082460
[1-(2-Ethylsulfonylethylamino)-4-methylcyclohexyl]methanol
CID 55086605
[1-(2-Ethylsulfonylethylamino)-3-methylcyclohexyl]methanol
CID 55087031
[1-(3-Methylsulfanylpropylamino)cyclohexyl]methanol
CID 62520432
[1-(2-Ethylsulfonylethylamino)cyclohexyl]methanol
CID 62520826
[1-(2-Methylsulfonylethylamino)cyclohexyl]methanol
CID 62522032
[1-[(1,1-Dioxothiolan-3-yl)amino]cyclohexyl]methanol
CID 62522052

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid?
The IUPAC name of 3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid (CID 142978426) is 3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid?
The canonical SMILES for 3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid is O=S(O)CCCNC1(CO)CCCCC1.
What is the InChIKey of 3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid?
The InChIKey is TWAKMTBOSUTSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c12-9-10(5-2-1-3-6-10)11-7-4-8-15(13)14/h11-12H,1-9H2,(H,13,14).
What are the key properties of 3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid?
3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid has a molecular weight of 235.35 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(hydroxymethyl)cyclohexyl]amino]propane-1-sulfinic acid is sourced from PubChem (CID 142978426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).