[(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate

C15H22O4S — CID 146384345

IUPAC[(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate
SMILESCC(=O)OC1CCO[C@H](COSC2=CC=C(C)CC2)C1
InChIInChI=1S/C15H22O4S/c1-11-3-5-15(6-4-11)20-18-10-14-9-13(7-8-17-14)19-12(2)16/h3,5,13-14H,4,6-10H2,1-2H3/t13?,14-/m0/s1
InChIKeyKJJJHRWKHBKQMB-KZUDCZAMSA-N
MW298.40 g/mol
LogP3.39
Rot. Bonds5

About [(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate

[(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate (PubChem CID 146384345) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is [(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate
PubChem CID146384345
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name[(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate
SMILESCC(=O)OC1CCO[C@H](COSC2=CC=C(C)CC2)C1
InChIInChI=1S/C15H22O4S/c1-11-3-5-15(6-4-11)20-18-10-14-9-13(7-8-17-14)19-12(2)16/h3,5,13-14H,4,6-10H2,1-2H3/t13?,14-/m0/s1
InChIKeyKJJJHRWKHBKQMB-KZUDCZAMSA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate?
The IUPAC name of [(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate (CID 146384345) is [(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate?
The canonical SMILES for [(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate is CC(=O)OC1CCO[C@H](COSC2=CC=C(C)CC2)C1.
What is the InChIKey of [(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate?
The InChIKey is KJJJHRWKHBKQMB-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H22O4S/c1-11-3-5-15(6-4-11)20-18-10-14-9-13(7-8-17-14)19-12(2)16/h3,5,13-14H,4,6-10H2,1-2H3/t13?,14-/m0/s1.
What are the key properties of [(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate?
[(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate has a molecular weight of 298.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate is sourced from PubChem (CID 146384345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).