methyl (4S)-4-methylthiolane-2-carboxylate

C7H12O2S — CID 122533680

IUPACmethyl (4S)-4-methylthiolane-2-carboxylate
SMILESCOC(=O)C1C[C@H](C)CS1
InChIInChI=1S/C7H12O2S/c1-5-3-6(10-4-5)7(8)9-2/h5-6H,3-4H2,1-2H3/t5-,6?/m0/s1
InChIKeyVHHCRQFHYHTJKV-ZBHICJROSA-N
MW160.24 g/mol
LogP1.30
Rot. Bonds1

About methyl (4S)-4-methylthiolane-2-carboxylate

methyl (4S)-4-methylthiolane-2-carboxylate (PubChem CID 122533680) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is methyl (4S)-4-methylthiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-methylthiolane-2-carboxylate
PubChem CID122533680
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namemethyl (4S)-4-methylthiolane-2-carboxylate
SMILESCOC(=O)C1C[C@H](C)CS1
InChIInChI=1S/C7H12O2S/c1-5-3-6(10-4-5)7(8)9-2/h5-6H,3-4H2,1-2H3/t5-,6?/m0/s1
InChIKeyVHHCRQFHYHTJKV-ZBHICJROSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-aminothiolane-2-carboxylate
CID 82415389
dimethyl (2S,5R)-thiolane-2,5-dicarboxylate
CID 13425807
methyl 3-(4-methylthiolan-2-yl)propanoate
CID 176838344
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl thiane-2,6-dicarboxylate
CID 77150229
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
methyl 5-methyl-4-oxothiolane-2-carboxylate
CID 130027968
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
methyl (3R)-4,5-dimethylthiomorpholine-3-carboxylate
CID 67755279
methyl 4-chloro-3-oxothiolane-2-carboxylate
CID 18434771

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-methylthiolane-2-carboxylate?
The IUPAC name of methyl (4S)-4-methylthiolane-2-carboxylate (CID 122533680) is methyl (4S)-4-methylthiolane-2-carboxylate.
What is the SMILES notation for methyl (4S)-4-methylthiolane-2-carboxylate?
The canonical SMILES for methyl (4S)-4-methylthiolane-2-carboxylate is COC(=O)C1C[C@H](C)CS1.
What is the InChIKey of methyl (4S)-4-methylthiolane-2-carboxylate?
The InChIKey is VHHCRQFHYHTJKV-ZBHICJROSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5-3-6(10-4-5)7(8)9-2/h5-6H,3-4H2,1-2H3/t5-,6?/m0/s1.
What are the key properties of methyl (4S)-4-methylthiolane-2-carboxylate?
methyl (4S)-4-methylthiolane-2-carboxylate has a molecular weight of 160.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-methylthiolane-2-carboxylate is sourced from PubChem (CID 122533680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).