methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate

C9H12O2S2 — CID 59948768

IUPACmethyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
SMILESCOC(=O)[C@@H](C)C(S)c1ccsc1
InChIInChI=1S/C9H12O2S2/c1-6(9(10)11-2)8(12)7-3-4-13-5-7/h3-6,8,12H,1-2H3/t6-,8?/m0/s1
InChIKeyOLWUMHBRWDMZAZ-UUEFVBAFSA-N
MW216.33 g/mol
LogP2.53
Rot. Bonds3

About methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate

methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate (PubChem CID 59948768) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
PubChem CID59948768
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Namemethyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
SMILESCOC(=O)[C@@H](C)C(S)c1ccsc1
InChIInChI=1S/C9H12O2S2/c1-6(9(10)11-2)8(12)7-3-4-13-5-7/h3-6,8,12H,1-2H3/t6-,8?/m0/s1
InChIKeyOLWUMHBRWDMZAZ-UUEFVBAFSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-bromo-2-thiophen-3-ylacetate
CID 99645005
methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate
CID 114188531
methyl 2-(methylamino)-2-thiophen-3-ylacetate
CID 60787726
methyl 3-amino-2-thiophen-3-ylpropanoate
CID 19756646
methyl 3-amino-2-hydroxy-3-thiophen-3-ylpropanoate
CID 19756647
methyl 2-(2-methylpropylamino)-2-thiophen-3-ylacetate
CID 61002769
methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate
CID 20649170
methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate
CID 11138963
methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62089111
methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate
CID 103249721
methyl 4-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62091746
2-sulfanyl-3-thiophen-3-ylbutanoic acid
CID 174552094

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate?
The IUPAC name of methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate (CID 59948768) is methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate?
The canonical SMILES for methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate is COC(=O)[C@@H](C)C(S)c1ccsc1.
What is the InChIKey of methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate?
The InChIKey is OLWUMHBRWDMZAZ-UUEFVBAFSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-6(9(10)11-2)8(12)7-3-4-13-5-7/h3-6,8,12H,1-2H3/t6-,8?/m0/s1.
What are the key properties of methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate?
methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate has a molecular weight of 216.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 59948768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).