S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate

C18H20O2S — CID 101145100

IUPACS-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
SMILESC[C@H](C(=O)Sc1ccccc1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C18H20O2S/c1-14(18(20)21-16-10-6-3-7-11-16)17(19)13-12-15-8-4-2-5-9-15/h2-11,14,17,19H,12-13H2,1H3/t14-,17+/m0/s1
InChIKeyNGYKJHHMBVRVNS-WMLDXEAASA-N
MW300.42 g/mol
LogP3.94
Rot. Bonds6

About S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate

S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate (PubChem CID 101145100) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
PubChem CID101145100
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC NameS-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
SMILESC[C@H](C(=O)Sc1ccccc1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C18H20O2S/c1-14(18(20)21-16-10-6-3-7-11-16)17(19)13-12-15-8-4-2-5-9-15/h2-11,14,17,19H,12-13H2,1H3/t14-,17+/m0/s1
InChIKeyNGYKJHHMBVRVNS-WMLDXEAASA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dihydroyashabushiketol
CID 10265808
3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(R)-5-Hydroxy-1,7-Diphenylheptan-3-One
CID 46213118
5-Hydroxy-1,11-diphenylundecan-3-one
CID 57334563
6-Hydroxy-1,8-diphenyloctan-4-one
CID 24881474
3-Hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
CID 2729667
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
3-Hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708875
2-(2-Ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708877
3-Hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708889
3-Hydroxy-2-(4-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708898

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate (CID 101145100) is S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The canonical SMILES for S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate is C[C@H](C(=O)Sc1ccccc1)[C@H](O)CCc1ccccc1.
What is the InChIKey of S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The InChIKey is NGYKJHHMBVRVNS-WMLDXEAASA-N. The full InChI is InChI=1S/C18H20O2S/c1-14(18(20)21-16-10-6-3-7-11-16)17(19)13-12-15-8-4-2-5-9-15/h2-11,14,17,19H,12-13H2,1H3/t14-,17+/m0/s1.
What are the key properties of S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate?
S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate has a molecular weight of 300.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate is sourced from PubChem (CID 101145100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).