2-(methylsulfanylmethyl)thiirane-2-carboxylic acid

C5H8O2S2 — CID 20818089

IUPAC2-(methylsulfanylmethyl)thiirane-2-carboxylic acid
SMILESCSCC1(C(=O)O)CS1
InChIInChI=1S/C5H8O2S2/c1-8-2-5(3-9-5)4(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyQZSVFAYACMEZLQ-UHFFFAOYSA-N
MW164.25 g/mol
LogP0.92
Rot. Bonds3

About 2-(methylsulfanylmethyl)thiirane-2-carboxylic acid

2-(methylsulfanylmethyl)thiirane-2-carboxylic acid (PubChem CID 20818089) has the molecular formula C5H8O2S2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)thiirane-2-carboxylic acid.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)thiirane-2-carboxylic acid
PubChem CID20818089
Molecular FormulaC5H8O2S2
Molecular Weight164.25 g/mol
Exact Mass164.00
IUPAC Name2-(methylsulfanylmethyl)thiirane-2-carboxylic acid
SMILESCSCC1(C(=O)O)CS1
InChIInChI=1S/C5H8O2S2/c1-8-2-5(3-9-5)4(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyQZSVFAYACMEZLQ-UHFFFAOYSA-N
XLogP0.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid
CID 76618549
2-ethyl-1,4-dithiane-2-carboxylic acid
CID 70068287
1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone
CID 157066504
2-methylthiirane-2-carboxylic acid
CID 55300464
3-(methylsulfanylmethyl)oxolane-3-carboxylic acid
CID 84655667
1-methylsulfanylcyclopropane-1-carboxylic acid
CID 22102233
1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 20552391
(2S)-2-(2-methylsulfanylethyl)azetidine-2-carboxylic acid
CID 131206611
3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid
CID 65130394
[1-(methylsulfanylmethyl)cyclobutyl]methanol
CID 139383517
3-methylsulfanyldioxirane-3-carboxylic acid
CID 22408795
4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
CID 69294725

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)thiirane-2-carboxylic acid?
The IUPAC name of 2-(methylsulfanylmethyl)thiirane-2-carboxylic acid (CID 20818089) is 2-(methylsulfanylmethyl)thiirane-2-carboxylic acid.
What is the SMILES notation for 2-(methylsulfanylmethyl)thiirane-2-carboxylic acid?
The canonical SMILES for 2-(methylsulfanylmethyl)thiirane-2-carboxylic acid is CSCC1(C(=O)O)CS1.
What is the InChIKey of 2-(methylsulfanylmethyl)thiirane-2-carboxylic acid?
The InChIKey is QZSVFAYACMEZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S2/c1-8-2-5(3-9-5)4(6)7/h2-3H2,1H3,(H,6,7).
What are the key properties of 2-(methylsulfanylmethyl)thiirane-2-carboxylic acid?
2-(methylsulfanylmethyl)thiirane-2-carboxylic acid has a molecular weight of 164.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)thiirane-2-carboxylic acid is sourced from PubChem (CID 20818089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).