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

C10H16O4S — CID 11195633

IUPACmethyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate
SMILESCCCCCSC(=O)[C@@H]1O[C@@H]1C(=O)OC
InChIInChI=1S/C10H16O4S/c1-3-4-5-6-15-10(12)8-7(14-8)9(11)13-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyPZVPLCXLKUDEFH-JGVFFNPUSA-N
MW232.30 g/mol
LogP1.38
Rot. Bonds6

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

methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate (PubChem CID 11195633) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate
PubChem CID11195633
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namemethyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate
SMILESCCCCCSC(=O)[C@@H]1O[C@@H]1C(=O)OC
InChIInChI=1S/C10H16O4S/c1-3-4-5-6-15-10(12)8-7(14-8)9(11)13-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyPZVPLCXLKUDEFH-JGVFFNPUSA-N
XLogP1.38
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.38
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-pentylsulfanylcarbonyloxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate (CID 11195633) is methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate is CCCCCSC(=O)[C@@H]1O[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate?
The InChIKey is PZVPLCXLKUDEFH-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H16O4S/c1-3-4-5-6-15-10(12)8-7(14-8)9(11)13-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate?
methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate is sourced from PubChem (CID 11195633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).