[(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate

C15H20O4S — CID 11781439

IUPAC[(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate
SMILESCC(=O)O[C@H]1COC(C)(C)OC[C@@H]1Sc1ccccc1
InChIInChI=1S/C15H20O4S/c1-11(16)19-13-9-17-15(2,3)18-10-14(13)20-12-7-5-4-6-8-12/h4-8,13-14H,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyNMBARHFCDOJYBA-KBPBESRZSA-N
MW296.39 g/mol
LogP2.86
Rot. Bonds3

About [(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate

[(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate (PubChem CID 11781439) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is [(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate
PubChem CID11781439
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name[(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate
SMILESCC(=O)O[C@H]1COC(C)(C)OC[C@@H]1Sc1ccccc1
InChIInChI=1S/C15H20O4S/c1-11(16)19-13-9-17-15(2,3)18-10-14(13)20-12-7-5-4-6-8-12/h4-8,13-14H,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyNMBARHFCDOJYBA-KBPBESRZSA-N
XLogP2.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate?
The IUPAC name of [(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate (CID 11781439) is [(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate.
What is the SMILES notation for [(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate?
The canonical SMILES for [(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate is CC(=O)O[C@H]1COC(C)(C)OC[C@@H]1Sc1ccccc1.
What is the InChIKey of [(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate?
The InChIKey is NMBARHFCDOJYBA-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20O4S/c1-11(16)19-13-9-17-15(2,3)18-10-14(13)20-12-7-5-4-6-8-12/h4-8,13-14H,9-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of [(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate?
[(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate has a molecular weight of 296.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate is sourced from PubChem (CID 11781439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).