methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate

C18H28O3S — CID 15680385

IUPACmethyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate
SMILESCCCCS[C@@H](C[C@@H](O)C(C)(C)C(=O)OC)c1ccccc1
InChIInChI=1S/C18H28O3S/c1-5-6-12-22-15(14-10-8-7-9-11-14)13-16(19)18(2,3)17(20)21-4/h7-11,15-16,19H,5-6,12-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyVZHSHCMNCRAACM-JKSUJKDBSA-N
MW324.49 g/mol
LogP4.21
Rot. Bonds9

About methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate

methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate (PubChem CID 15680385) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate
PubChem CID15680385
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Namemethyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate
SMILESCCCCS[C@@H](C[C@@H](O)C(C)(C)C(=O)OC)c1ccccc1
InChIInChI=1S/C18H28O3S/c1-5-6-12-22-15(14-10-8-7-9-11-14)13-16(19)18(2,3)17(20)21-4/h7-11,15-16,19H,5-6,12-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyVZHSHCMNCRAACM-JKSUJKDBSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-acetylthio-3-phenylpropanoic acid
CID 10176891
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
(R)-2-Acetylthio-3-phenylpropionic Acid
CID 9813292
2-Acetylthio-3-phenylpropanoic acid
CID 10751616
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
3-Hydroxy-5-phenyl-pentanoic acid methyl ester
CID 15941197
S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
Methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 134876405
ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 101035648
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000
S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate
CID 10399322

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate?
The IUPAC name of methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate (CID 15680385) is methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate.
What is the SMILES notation for methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate?
The canonical SMILES for methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate is CCCCS[C@@H](C[C@@H](O)C(C)(C)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate?
The InChIKey is VZHSHCMNCRAACM-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28O3S/c1-5-6-12-22-15(14-10-8-7-9-11-14)13-16(19)18(2,3)17(20)21-4/h7-11,15-16,19H,5-6,12-13H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate?
methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate has a molecular weight of 324.49 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate is sourced from PubChem (CID 15680385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).