S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate

C17H22O3S — CID 57343126

IUPACS-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
SMILESCc1ccc(SC(=O)C[C@H]2CC[C@@H]3OCCC[C@H]3O2)cc1
InChIInChI=1S/C17H22O3S/c1-12-4-7-14(8-5-12)21-17(18)11-13-6-9-15-16(20-13)3-2-10-19-15/h4-5,7-8,13,15-16H,2-3,6,9-11H2,1H3/t13-,15+,16-/m1/s1
InChIKeyNRIHXUGDSLCJCK-VNQPRFMTSA-N
MW306.43 g/mol
LogP3.73
Rot. Bonds3

About S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate

S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate (PubChem CID 57343126) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
PubChem CID57343126
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC NameS-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
SMILESCc1ccc(SC(=O)C[C@H]2CC[C@@H]3OCCC[C@H]3O2)cc1
InChIInChI=1S/C17H22O3S/c1-12-4-7-14(8-5-12)21-17(18)11-13-6-9-15-16(20-13)3-2-10-19-15/h4-5,7-8,13,15-16H,2-3,6,9-11H2,1H3/t13-,15+,16-/m1/s1
InChIKeyNRIHXUGDSLCJCK-VNQPRFMTSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate with MolForge

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Related Compounds

S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate
CID 176913745
S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 57343127
S-(4-methylphenyl) 2-[(2R,4S,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 57343128
S-(4-methylphenyl) 2-[(2S,4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 101800230
S-(4-methylphenyl) 2-[(2S,4S,4aR,8aS)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 101800231
S-(4-methylphenyl) 2-[(2S,4R,4aR,8aS)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 101800232

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate?
The IUPAC name of S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate (CID 57343126) is S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate is Cc1ccc(SC(=O)C[C@H]2CC[C@@H]3OCCC[C@H]3O2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate?
The InChIKey is NRIHXUGDSLCJCK-VNQPRFMTSA-N. The full InChI is InChI=1S/C17H22O3S/c1-12-4-7-14(8-5-12)21-17(18)11-13-6-9-15-16(20-13)3-2-10-19-15/h4-5,7-8,13,15-16H,2-3,6,9-11H2,1H3/t13-,15+,16-/m1/s1.
What are the key properties of S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate?
S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate has a molecular weight of 306.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate is sourced from PubChem (CID 57343126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).