S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate

C20H32O3S — CID 10247460

IUPACS-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate
SMILESCCCCCCCCCC(=O)S[C@@H](CO)COCc1ccccc1
InChIInChI=1S/C20H32O3S/c1-2-3-4-5-6-7-11-14-20(22)24-19(15-21)17-23-16-18-12-9-8-10-13-18/h8-10,12-13,19,21H,2-7,11,14-17H2,1H3/t19-/m0/s1
InChIKeyFIUMKXJRBITEIP-IBGZPJMESA-N
MW352.54 g/mol
LogP4.96
Rot. Bonds14

About S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate

S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate (PubChem CID 10247460) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate.

Molecular Properties

Compound NameS-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate
PubChem CID10247460
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC NameS-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate
SMILESCCCCCCCCCC(=O)S[C@@H](CO)COCc1ccccc1
InChIInChI=1S/C20H32O3S/c1-2-3-4-5-6-7-11-14-20(22)24-19(15-21)17-23-16-18-12-9-8-10-13-18/h8-10,12-13,19,21H,2-7,11,14-17H2,1H3/t19-/m0/s1
InChIKeyFIUMKXJRBITEIP-IBGZPJMESA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate
CID 10039891
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
(19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione
CID 54519754
benzyl heptadecanoate
CID 522569
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
CID 67677034
CID 67677034
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
2-benzyloctoxymethylbenzene
CID 134979791
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 22053231

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate?
The IUPAC name of S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate (CID 10247460) is S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate.
What is the SMILES notation for S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate?
The canonical SMILES for S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate is CCCCCCCCCC(=O)S[C@@H](CO)COCc1ccccc1.
What is the InChIKey of S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate?
The InChIKey is FIUMKXJRBITEIP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H32O3S/c1-2-3-4-5-6-7-11-14-20(22)24-19(15-21)17-23-16-18-12-9-8-10-13-18/h8-10,12-13,19,21H,2-7,11,14-17H2,1H3/t19-/m0/s1.
What are the key properties of S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate?
S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate has a molecular weight of 352.54 g/mol, XLogP of 4.96, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate is sourced from PubChem (CID 10247460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).