4-amino-2-sulfanylbutane-1,3-diol

C4H11NO2S — CID 57281625

IUPAC4-amino-2-sulfanylbutane-1,3-diol
SMILESNCC(O)C(S)CO
InChIInChI=1S/C4H11NO2S/c5-1-3(7)4(8)2-6/h3-4,6-8H,1-2,5H2
InChIKeyMMLLVPKJQARIFM-UHFFFAOYSA-N
MW137.20 g/mol
LogP-1.40
Rot. Bonds3

About 4-amino-2-sulfanylbutane-1,3-diol

4-amino-2-sulfanylbutane-1,3-diol (PubChem CID 57281625) has the molecular formula C4H11NO2S and a molecular weight of 137.20 g/mol. Its IUPAC name is 4-amino-2-sulfanylbutane-1,3-diol.

Molecular Properties

Compound Name4-amino-2-sulfanylbutane-1,3-diol
PubChem CID57281625
Molecular FormulaC4H11NO2S
Molecular Weight137.20 g/mol
Exact Mass137.05
IUPAC Name4-amino-2-sulfanylbutane-1,3-diol
SMILESNCC(O)C(S)CO
InChIInChI=1S/C4H11NO2S/c5-1-3(7)4(8)2-6/h3-4,6-8H,1-2,5H2
InChIKeyMMLLVPKJQARIFM-UHFFFAOYSA-N
XLogP-1.40
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.20
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-4-aminobutane-1,2,3-triol
CID 25150845
2,5-bis(sulfanyl)pentane-1,3-diol
CID 57002171
(2R,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol
CID 22863347
(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol
CID 87766833
3-(aminomethyl)-4-sulfanylpentane-1,2-diol
CID 87213631
(2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide
CID 161425950
magnesium;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;hydride
CID 173212793
(4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol
CID 57064649
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
3-aminopropane-1,2-diol;hydrate
CID 173080490
(2R,3S,4R,6R)-7-amino-5-methylheptane-1,2,3,4,6-pentol
CID 155375199
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid
CID 87218150

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-sulfanylbutane-1,3-diol?
The IUPAC name of 4-amino-2-sulfanylbutane-1,3-diol (CID 57281625) is 4-amino-2-sulfanylbutane-1,3-diol.
What is the SMILES notation for 4-amino-2-sulfanylbutane-1,3-diol?
The canonical SMILES for 4-amino-2-sulfanylbutane-1,3-diol is NCC(O)C(S)CO.
What is the InChIKey of 4-amino-2-sulfanylbutane-1,3-diol?
The InChIKey is MMLLVPKJQARIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2S/c5-1-3(7)4(8)2-6/h3-4,6-8H,1-2,5H2.
What are the key properties of 4-amino-2-sulfanylbutane-1,3-diol?
4-amino-2-sulfanylbutane-1,3-diol has a molecular weight of 137.20 g/mol, XLogP of -1.40, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-sulfanylbutane-1,3-diol is sourced from PubChem (CID 57281625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).