methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate

C12H20O4S — CID 11219168

IUPACmethyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate
SMILESCCCCCCCSC(=O)[C@@H]1O[C@@H]1C(=O)OC
InChIInChI=1S/C12H20O4S/c1-3-4-5-6-7-8-17-12(14)10-9(16-10)11(13)15-2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyLAKJJWDCCDIWSZ-VHSXEESVSA-N
MW260.35 g/mol
LogP2.16
Rot. Bonds8

About methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate

methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate (PubChem CID 11219168) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate
PubChem CID11219168
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Namemethyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate
SMILESCCCCCCCSC(=O)[C@@H]1O[C@@H]1C(=O)OC
InChIInChI=1S/C12H20O4S/c1-3-4-5-6-7-8-17-12(14)10-9(16-10)11(13)15-2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyLAKJJWDCCDIWSZ-VHSXEESVSA-N
XLogP2.16
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate (CID 11219168) is methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate is CCCCCCCSC(=O)[C@@H]1O[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate?
The InChIKey is LAKJJWDCCDIWSZ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20O4S/c1-3-4-5-6-7-8-17-12(14)10-9(16-10)11(13)15-2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate?
methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate has a molecular weight of 260.35 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate is sourced from PubChem (CID 11219168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).