methane;2-sulfanylpropanoate

C4H9O2S- — CID 158507448

IUPACmethane;2-sulfanylpropanoate
SMILESC.CC(S)C(=O)[O-]
InChIInChI=1S/C3H6O2S.CH4/c1-2(6)3(4)5;/h2,6H,1H3,(H,4,5);1H4/p-1
InChIKeyHKQALSTXBFDMPP-UHFFFAOYSA-M
MW121.18 g/mol
LogP-0.31
Rot. Bonds1

About methane;2-sulfanylpropanoate

methane;2-sulfanylpropanoate (PubChem CID 158507448) has the molecular formula C4H9O2S- and a molecular weight of 121.18 g/mol. Its IUPAC name is methane;2-sulfanylpropanoate.

Molecular Properties

Compound Namemethane;2-sulfanylpropanoate
PubChem CID158507448
Molecular FormulaC4H9O2S-
Molecular Weight121.18 g/mol
Exact Mass121.03
IUPAC Namemethane;2-sulfanylpropanoate
SMILESC.CC(S)C(=O)[O-]
InChIInChI=1S/C3H6O2S.CH4/c1-2(6)3(4)5;/h2,6H,1H3,(H,4,5);1H4/p-1
InChIKeyHKQALSTXBFDMPP-UHFFFAOYSA-M
XLogP-0.31
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methane;2-sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-sulfanylpropanoate
CID 7057984
antimony(3+);tris(2-sulfanylpropanoate)
CID 23452047
copper bis(2-hydroxypropanoate)
CID 13145
dibutyltin(2+);bis(2-sulfanylpropanoate)
CID 53471901
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
(2S,3R)-2,3-bis(sulfanyl)butanedioate
CID 11865476
dilithium bis(2-methylpropanoate)
CID 86626069
(2R,3R)-2,3-dimethylbutanedioate
CID 6950213
dilithium;2-methylpropanedioate
CID 87066943
disilver;2-methylpropanedioate
CID 121393244
calcium bis(2-methylpropanoate)
CID 102602609

Frequently Asked Questions

What is the IUPAC name of methane;2-sulfanylpropanoate?
The IUPAC name of methane;2-sulfanylpropanoate (CID 158507448) is methane;2-sulfanylpropanoate.
What is the SMILES notation for methane;2-sulfanylpropanoate?
The canonical SMILES for methane;2-sulfanylpropanoate is C.CC(S)C(=O)[O-].
What is the InChIKey of methane;2-sulfanylpropanoate?
The InChIKey is HKQALSTXBFDMPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O2S.CH4/c1-2(6)3(4)5;/h2,6H,1H3,(H,4,5);1H4/p-1.
What are the key properties of methane;2-sulfanylpropanoate?
methane;2-sulfanylpropanoate has a molecular weight of 121.18 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-sulfanylpropanoate is sourced from PubChem (CID 158507448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).