S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate

C19H22O2S2 — CID 102028171

IUPACS-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate
SMILESCC(C)C(O)C(CSc1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C19H22O2S2/c1-14(2)18(20)17(13-22-15-9-5-3-6-10-15)19(21)23-16-11-7-4-8-12-16/h3-12,14,17-18,20H,13H2,1-2H3
InChIKeyCIWFTZQPAJGHIY-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.73
Rot. Bonds7

About S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate

S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate (PubChem CID 102028171) has the molecular formula C19H22O2S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate.

Molecular Properties

Compound NameS-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate
PubChem CID102028171
Molecular FormulaC19H22O2S2
Molecular Weight346.52 g/mol
Exact Mass346.11
IUPAC NameS-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate
SMILESCC(C)C(O)C(CSc1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C19H22O2S2/c1-14(2)18(20)17(13-22-15-9-5-3-6-10-15)19(21)23-16-11-7-4-8-12-16/h3-12,14,17-18,20H,13H2,1-2H3
InChIKeyCIWFTZQPAJGHIY-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 102600745
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
S-phenyl 2-methyl-3-oxopentanethioate
CID 11481460
2-phenylsulfanyl-1-(4-propan-2-ylphenyl)ethanol
CID 60981441
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 71407903
(2-ethyl-3-methylbutyl)sulfanylbenzene
CID 10899831
3-methyl-N-oxo-4-phenylsulfanylbutanamide
CID 142206414
(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
CID 10682258
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974
S-(4-fluorophenyl) 2-phenylpropanethioate
CID 168875639

Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate?
The IUPAC name of S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate (CID 102028171) is S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate.
What is the SMILES notation for S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate?
The canonical SMILES for S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate is CC(C)C(O)C(CSc1ccccc1)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate?
The InChIKey is CIWFTZQPAJGHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S2/c1-14(2)18(20)17(13-22-15-9-5-3-6-10-15)19(21)23-16-11-7-4-8-12-16/h3-12,14,17-18,20H,13H2,1-2H3.
What are the key properties of S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate?
S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate has a molecular weight of 346.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate is sourced from PubChem (CID 102028171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).