3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol

C6H16N2O2S — CID 54034035

IUPAC3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol
SMILESNC(CCO)SC(N)CCO
InChIInChI=1S/C6H16N2O2S/c7-5(1-3-9)11-6(8)2-4-10/h5-6,9-10H,1-4,7-8H2
InChIKeyLHQTWJSPEPXCTH-UHFFFAOYSA-N
MW180.27 g/mol
LogP-0.95
Rot. Bonds6

About 3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol

3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol (PubChem CID 54034035) has the molecular formula C6H16N2O2S and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol
PubChem CID54034035
Molecular FormulaC6H16N2O2S
Molecular Weight180.27 g/mol
Exact Mass180.09
IUPAC Name3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol
SMILESNC(CCO)SC(N)CCO
InChIInChI=1S/C6H16N2O2S/c7-5(1-3-9)11-6(8)2-4-10/h5-6,9-10H,1-4,7-8H2
InChIKeyLHQTWJSPEPXCTH-UHFFFAOYSA-N
XLogP-0.95
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-aminobutane-1,4-diol;hydrochloride
CID 91654406
4-aminopentan-1-ol;hydrochloride
CID 75212867
3-aminopentane-1,4-diol
CID 23064801
2-aminohexane-1,1,3,4,6-pentol
CID 89321617
(3S)-3-aminohexan-1-ol;sulfane;hydrochloride
CID 161031770
4-amino-6-hydroxy-2-methylhexan-3-one
CID 88980975
3,5-diaminopentan-1-ol;hydrobromide
CID 175509083
1-amino-4-(2-hydroxyethyl)hexane-1,6-diol
CID 57138819
4,4-diamino-3-methylbutan-1-ol
CID 87068765
3-(3-aminopentan-2-ylsulfanyl)butan-1-ol
CID 66138895
5-amino-5-methylsulfanylpentan-1-ol
CID 88748832
3-amino-5,5-dimethylhexan-1-ol;hydrochloride
CID 55255759

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol?
The IUPAC name of 3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol (CID 54034035) is 3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol is NC(CCO)SC(N)CCO.
What is the InChIKey of 3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol?
The InChIKey is LHQTWJSPEPXCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2S/c7-5(1-3-9)11-6(8)2-4-10/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol?
3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol has a molecular weight of 180.27 g/mol, XLogP of -0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol is sourced from PubChem (CID 54034035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).