S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate

C16H24O2S — CID 25098802

IUPACS-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate
SMILESCCSC(=O)C[C@H](C)[C@H](C)COCc1ccccc1
InChIInChI=1S/C16H24O2S/c1-4-19-16(17)10-13(2)14(3)11-18-12-15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3/t13-,14+/m0/s1
InChIKeySNAXGLUFYBAUOF-UONOGXRCSA-N
MW280.43 g/mol
LogP4.15
Rot. Bonds8

About S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate

S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate (PubChem CID 25098802) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate.

Molecular Properties

Compound NameS-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate
PubChem CID25098802
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC NameS-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate
SMILESCCSC(=O)C[C@H](C)[C@H](C)COCc1ccccc1
InChIInChI=1S/C16H24O2S/c1-4-19-16(17)10-13(2)14(3)11-18-12-15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3/t13-,14+/m0/s1
InChIKeySNAXGLUFYBAUOF-UONOGXRCSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate?
The IUPAC name of S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate (CID 25098802) is S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate.
What is the SMILES notation for S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate?
The canonical SMILES for S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate is CCSC(=O)C[C@H](C)[C@H](C)COCc1ccccc1.
What is the InChIKey of S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate?
The InChIKey is SNAXGLUFYBAUOF-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24O2S/c1-4-19-16(17)10-13(2)14(3)11-18-12-15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate?
S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate has a molecular weight of 280.43 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanethioate is sourced from PubChem (CID 25098802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).