S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate

C16H16O2S — CID 139253735

IUPACS-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate
SMILESCO[C@H](C(=O)Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)19-16(17)15(18-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3/t15-/m0/s1
InChIKeyWITCGIYXWFNLAZ-HNNXBMFYSA-N
MW272.37 g/mol
LogP4.00
Rot. Bonds4

About S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate

S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate (PubChem CID 139253735) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate
PubChem CID139253735
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC NameS-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate
SMILESCO[C@H](C(=O)Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)19-16(17)15(18-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3/t15-/m0/s1
InChIKeyWITCGIYXWFNLAZ-HNNXBMFYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.00
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-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate?
The IUPAC name of S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate (CID 139253735) is S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate.
What is the SMILES notation for S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate?
The canonical SMILES for S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate is CO[C@H](C(=O)Sc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate?
The InChIKey is WITCGIYXWFNLAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)19-16(17)15(18-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3/t15-/m0/s1.
What are the key properties of S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate?
S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate has a molecular weight of 272.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate is sourced from PubChem (CID 139253735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).