S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate

C12H20O4S — CID 163515140

IUPACS-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
SMILESCCCCCSC(=O)C[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C12H20O4S/c1-4-5-6-7-17-10(13)8-9-11(14)16-12(2,3)15-9/h9H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyDGAVHFGEKNWVSY-SECBINFHSA-N
MW260.35 g/mol
LogP2.50
Rot. Bonds6

About S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate

S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate (PubChem CID 163515140) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate.

Molecular Properties

Compound NameS-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
PubChem CID163515140
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC NameS-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
SMILESCCCCCSC(=O)C[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C12H20O4S/c1-4-5-6-7-17-10(13)8-9-11(14)16-12(2,3)15-9/h9H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyDGAVHFGEKNWVSY-SECBINFHSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.50
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'}

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Frequently Asked Questions

What is the IUPAC name of S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate?
The IUPAC name of S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate (CID 163515140) is S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate.
What is the SMILES notation for S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate?
The canonical SMILES for S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate is CCCCCSC(=O)C[C@H]1OC(C)(C)OC1=O.
What is the InChIKey of S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate?
The InChIKey is DGAVHFGEKNWVSY-SECBINFHSA-N. The full InChI is InChI=1S/C12H20O4S/c1-4-5-6-7-17-10(13)8-9-11(14)16-12(2,3)15-9/h9H,4-8H2,1-3H3/t9-/m1/s1.
What are the key properties of S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate?
S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate has a molecular weight of 260.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate is sourced from PubChem (CID 163515140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).