(2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol

C8H19NO6S — CID 157271832

IUPAC(2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESN[C@H](CS)C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H7NO2S/c6-1-5(2-7,3-8)4-9;4-2(1-7)3(5)6/h6-9H,1-4H2;2,7H,1,4H2,(H,5,6)/t;2-/m.1/s1
InChIKeyAYQAMVOXANOTDG-ARGLLVQISA-N
MW257.31 g/mol
LogP-2.73
Rot. Bonds6

About (2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol

(2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 157271832) has the molecular formula C8H19NO6S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name(2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID157271832
Molecular FormulaC8H19NO6S
Molecular Weight257.31 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESN[C@H](CS)C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H7NO2S/c6-1-5(2-7,3-8)4-9;4-2(1-7)3(5)6/h6-9H,1-4H2;2,7H,1,4H2,(H,5,6)/t;2-/m.1/s1
InChIKeyAYQAMVOXANOTDG-ARGLLVQISA-N
XLogP-2.73
TPSA144.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.31
LogP ≤ 5-2.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919
(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
CID 87203931

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of (2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol (CID 157271832) is (2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for (2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for (2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol is N[C@H](CS)C(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of (2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is AYQAMVOXANOTDG-ARGLLVQISA-N. The full InChI is InChI=1S/C5H12O4.C3H7NO2S/c6-1-5(2-7,3-8)4-9;4-2(1-7)3(5)6/h6-9H,1-4H2;2,7H,1,4H2,(H,5,6)/t;2-/m.1/s1.
What are the key properties of (2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol?
(2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 257.31 g/mol, XLogP of -2.73, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 157271832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).