S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate

C15H22O2S — CID 10956476

IUPACS-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C15H22O2S/c1-15(2,3)18-14(17)11-13(16)10-9-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/t13-/m0/s1
InChIKeySIHMYCDSHZGCIO-ZDUSSCGKSA-N
MW266.41 g/mol
LogP3.43
Rot. Bonds5

About S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate

S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate (PubChem CID 10956476) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
PubChem CID10956476
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC NameS-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C15H22O2S/c1-15(2,3)18-14(17)11-13(16)10-9-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/t13-/m0/s1
InChIKeySIHMYCDSHZGCIO-ZDUSSCGKSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.43
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

methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
4-hydroxy-1,6-diphenylhexan-2-one
CID 24881473
6-hydroxy-8-phenyloct-2-en-4-one
CID 71376619
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
5-hydroxy-7-phenylhept-1-en-3-one
CID 71376612
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
1-phenylheptan-3-ol
CID 10420110
3-hydroxy-6-phenylhexanethioic S-acid
CID 87597942
(2-hydroxy-4-phenylbutyl) carbamate
CID 67337427
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
(2R)-1-iodo-4-phenylbutan-2-ol
CID 142003029
1-phenyl-5-(trifluoromethyl)hex-5-en-3-ol
CID 101388257

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate?
The IUPAC name of S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate (CID 10956476) is S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate?
The canonical SMILES for S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate is CC(C)(C)SC(=O)C[C@@H](O)CCc1ccccc1.
What is the InChIKey of S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate?
The InChIKey is SIHMYCDSHZGCIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O2S/c1-15(2,3)18-14(17)11-13(16)10-9-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate?
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate has a molecular weight of 266.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate is sourced from PubChem (CID 10956476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).