S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate

C3H5NO3S — CID 137460967

IUPACS-methyl (2S)-2-hydroxy-2-nitrosoethanethioate
SMILESCSC(=O)[C@H](O)N=O
InChIInChI=1S/C3H5NO3S/c1-8-3(6)2(5)4-7/h2,5H,1H3/t2-/m0/s1
InChIKeyUQMTZYXJYFGHQO-REOHCLBHSA-N
MW135.14 g/mol
LogP-0.04
Rot. Bonds2

About S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate

S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate (PubChem CID 137460967) has the molecular formula C3H5NO3S and a molecular weight of 135.14 g/mol. Its IUPAC name is S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate.

Molecular Properties

Compound NameS-methyl (2S)-2-hydroxy-2-nitrosoethanethioate
PubChem CID137460967
Molecular FormulaC3H5NO3S
Molecular Weight135.14 g/mol
Exact Mass135.00
IUPAC NameS-methyl (2S)-2-hydroxy-2-nitrosoethanethioate
SMILESCSC(=O)[C@H](O)N=O
InChIInChI=1S/C3H5NO3S/c1-8-3(6)2(5)4-7/h2,5H,1H3/t2-/m0/s1
InChIKeyUQMTZYXJYFGHQO-REOHCLBHSA-N
XLogP-0.04
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

nitrosomethanediol
CID 142787686
S-methyl 2-hydroxybutanethioate
CID 14398434
S-methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanethioate
CID 87257504
S-methyl 2-acetyl-3-methylbutanethioate
CID 130028880
S-methyl 3-hydroxy-2,4-dimethylhexanethioate
CID 89276840
S-methyl (2S)-2-amino-3-sulfanylpropanethioate
CID 91539388
(2R,3S)-1-methylsulfanyl-3-nitrosopentan-2-ol
CID 88961577
(3S)-3-nitrosobutan-2-ol
CID 163745511
1-methylsulfanyl-1-nitrosoethane
CID 54571656
dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium
CID 58701573
methylsulfanylmethanethioic S-acid
CID 13063886
S-methyl (2S)-2,6-diaminohexanethioate
CID 139683383

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate?
The IUPAC name of S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate (CID 137460967) is S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate.
What is the SMILES notation for S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate?
The canonical SMILES for S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate is CSC(=O)[C@H](O)N=O.
What is the InChIKey of S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate?
The InChIKey is UQMTZYXJYFGHQO-REOHCLBHSA-N. The full InChI is InChI=1S/C3H5NO3S/c1-8-3(6)2(5)4-7/h2,5H,1H3/t2-/m0/s1.
What are the key properties of S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate?
S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate has a molecular weight of 135.14 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-2-hydroxy-2-nitrosoethanethioate is sourced from PubChem (CID 137460967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).