(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol

C8H14N2O2S2 — CID 5288721

IUPAC(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol
SMILESCSCC[C@H](N)C(O)(O)c1nccs1
InChIInChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1
InChIKeyNPPGNJAWTLSRQG-LURJTMIESA-N
MW234.35 g/mol
LogP0.36
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol

(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol (PubChem CID 5288721) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol
PubChem CID5288721
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol
SMILESCSCC[C@H](N)C(O)(O)c1nccs1
InChIInChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1
InChIKeyNPPGNJAWTLSRQG-LURJTMIESA-N
XLogP0.36
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5,5,5-trifluoro-1-(1,3-thiazol-2-yl)pentan-1-ol
CID 176185244
(2S)-2-amino-5,5,5-trifluoro-1-(1,3-thiazol-2-yl)pentan-1-ol;hydrochloride
CID 176185380
(2S)-2-amino-6,6,6-trifluoro-1-(1,3-thiazol-2-yl)hexan-1-ol
CID 176185383
3-Amino-1,1,1-trifluoro-2-(1,3-thiazol-2-ylmethyl)butan-2-ol
CID 79824740
5,5,5-Trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol
CID 176679504
[(2S)-pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanol
CID 10352369
(1R,2S)-2-amino-4-methyl-1-(1,3-thiazol-2-yl)pentan-1-ol
CID 10703222
2-Amino-4-methyl-1-(1,3-thiazol-2-yl)pentan-1-ol
CID 19820343
2-Amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-ol
CID 19821656
(1S,2R)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-ol
CID 22843426
(1R)-2-amino-4-methyl-1-(1,3-thiazol-2-yl)pentan-1-ol
CID 22843543
1-Amino-2-(1,3-thiazol-2-yl)propan-2-ol
CID 45121741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol (CID 5288721) is (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol is CSCC[C@H](N)C(O)(O)c1nccs1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol?
The InChIKey is NPPGNJAWTLSRQG-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol?
(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol has a molecular weight of 234.35 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol is sourced from PubChem (CID 5288721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).