S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate

C17H26O3S — CID 13460109

IUPACS-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate
SMILESC[C@H](OCc1ccccc1)[C@@H](O)[C@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C17H26O3S/c1-12(16(19)21-17(3,4)5)15(18)13(2)20-11-14-9-7-6-8-10-14/h6-10,12-13,15,18H,11H2,1-5H3/t12-,13-,15-/m0/s1
InChIKeySABIWQMSAZDCMJ-YDHLFZDLSA-N
MW310.46 g/mol
LogP3.65
Rot. Bonds6

About S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate

S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate (PubChem CID 13460109) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate
PubChem CID13460109
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC NameS-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate
SMILESC[C@H](OCc1ccccc1)[C@@H](O)[C@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C17H26O3S/c1-12(16(19)21-17(3,4)5)15(18)13(2)20-11-14-9-7-6-8-10-14/h6-10,12-13,15,18H,11H2,1-5H3/t12-,13-,15-/m0/s1
InChIKeySABIWQMSAZDCMJ-YDHLFZDLSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.65
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-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate
CID 100958267
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate
CID 11088505
N-(3-hydroxy-4-phenylmethoxypentan-2-yl)acetamide
CID 123756528
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate
CID 102065423
S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501842
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
fluorobenzene;2-methyl-4-phenylmethoxypentan-3-ol
CID 142400351
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate?
The IUPAC name of S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate (CID 13460109) is S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate.
What is the SMILES notation for S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate?
The canonical SMILES for S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate is C[C@H](OCc1ccccc1)[C@@H](O)[C@H](C)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate?
The InChIKey is SABIWQMSAZDCMJ-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H26O3S/c1-12(16(19)21-17(3,4)5)15(18)13(2)20-11-14-9-7-6-8-10-14/h6-10,12-13,15,18H,11H2,1-5H3/t12-,13-,15-/m0/s1.
What are the key properties of S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate?
S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate has a molecular weight of 310.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate is sourced from PubChem (CID 13460109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).