ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate

C10H18O4S — CID 135039988

IUPACethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate
SMILESCCOC(=O)C1OSO[C@H]1C[C@@H](C)CC
InChIInChI=1S/C10H18O4S/c1-4-7(3)6-8-9(14-15-13-8)10(11)12-5-2/h7-9H,4-6H2,1-3H3/t7-,8-,9?/m0/s1
InChIKeyPLDWFFZOSQJOIV-JVIMKECRSA-N
MW234.32 g/mol
LogP2.33
Rot. Bonds5

About ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate

ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 135039988) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate
PubChem CID135039988
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Nameethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate
SMILESCCOC(=O)C1OSO[C@H]1C[C@@H](C)CC
InChIInChI=1S/C10H18O4S/c1-4-7(3)6-8-9(14-15-13-8)10(11)12-5-2/h7-9H,4-6H2,1-3H3/t7-,8-,9?/m0/s1
InChIKeyPLDWFFZOSQJOIV-JVIMKECRSA-N
XLogP2.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 14188593
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 14188595
[(2R,3S,4R)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 21773790
[(2S,3R,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 101421022
(+)-Blastmycinone
CID 10999679
Ethyl 3-oxo-2-tetrahydro-2-furanylbutanoate
CID 14416095
methyl (2R)-2-[(2R,3S,5S)-5-methyl-3-propan-2-yloxolan-2-yl]propanoate
CID 14417472
methyl (2R)-2-[(2R,3S,5R)-5-methyl-3-propan-2-yloxolan-2-yl]propanoate
CID 14417473
4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate
CID 134898117
methyl 2-[(2R,4R)-4,5-dimethyloxolan-2-yl]acetate
CID 134900000
ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate
CID 135015857
[(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
CID 139265288

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate (CID 135039988) is ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate is CCOC(=O)C1OSO[C@H]1C[C@@H](C)CC.
What is the InChIKey of ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is PLDWFFZOSQJOIV-JVIMKECRSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-7(3)6-8-9(14-15-13-8)10(11)12-5-2/h7-9H,4-6H2,1-3H3/t7-,8-,9?/m0/s1.
What are the key properties of ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate?
ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 234.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 135039988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).