S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate

C15H22O3S — CID 11748016

IUPACS-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate
SMILESCC(C)(C)SC(=O)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C15H22O3S/c1-15(2,3)19-14(17)9-13(16)11-18-10-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyFVPQDKRAHQDXAM-ZDUSSCGKSA-N
MW282.40 g/mol
LogP3.01
Rot. Bonds6

About S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate

S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate (PubChem CID 11748016) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate
PubChem CID11748016
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC NameS-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate
SMILESCC(C)(C)SC(=O)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C15H22O3S/c1-15(2,3)19-14(17)9-13(16)11-18-10-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyFVPQDKRAHQDXAM-ZDUSSCGKSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.01
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

3-(Benzyloxy)butan-2-ol
CID 561079
benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate
CID 11482262
Ethyl (+-)-4-benzyloxy-3-hydroxybutanoate
CID 561536
(3R,4R)-4-hydroxy-3-methyl-5-phenylmethoxypentan-2-one
CID 12195945
S-tert-butyl (3R)-3-hydroxy-3-phenylpropanethioate
CID 12236371
2-Benzyloxy-5-hexen-3-ol
CID 13183408
Ethyl (R)-4-benzyloxy-3-hydroxybutyrate
CID 2733988
ethyl(S)-4-benzyloxy-3-hydroxybutyrate
CID 8030429
(2R,3S)-3-phenylmethoxybutan-2-ol
CID 10910157
5-O-Benzyl-1-deoxy-D-xylulose
CID 11064071
(2R,3R)-2-phenylmethoxyhex-5-en-3-ol
CID 11106531
S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate
CID 11276468

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate?
The IUPAC name of S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate (CID 11748016) is S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate?
The canonical SMILES for S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate is CC(C)(C)SC(=O)C[C@H](O)COCc1ccccc1.
What is the InChIKey of S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate?
The InChIKey is FVPQDKRAHQDXAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O3S/c1-15(2,3)19-14(17)9-13(16)11-18-10-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate?
S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate has a molecular weight of 282.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate is sourced from PubChem (CID 11748016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).