S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate

C18H26O3S — CID 10980211

IUPACS-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate
SMILESCOc1ccc(C(=O)C[C@@H](C)[C@H](C)C(=O)SC(C)(C)C)cc1
InChIInChI=1S/C18H26O3S/c1-12(13(2)17(20)22-18(3,4)5)11-16(19)14-7-9-15(21-6)10-8-14/h7-10,12-13H,11H2,1-6H3/t12-,13+/m1/s1
InChIKeySFTKHQLKDNZBTG-OLZOCXBDSA-N
MW322.47 g/mol
LogP4.60
Rot. Bonds6

About S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate

S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate (PubChem CID 10980211) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate
PubChem CID10980211
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC NameS-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate
SMILESCOc1ccc(C(=O)C[C@@H](C)[C@H](C)C(=O)SC(C)(C)C)cc1
InChIInChI=1S/C18H26O3S/c1-12(13(2)17(20)22-18(3,4)5)11-16(19)14-7-9-15(21-6)10-8-14/h7-10,12-13H,11H2,1-6H3/t12-,13+/m1/s1
InChIKeySFTKHQLKDNZBTG-OLZOCXBDSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate
CID 73073742
1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)
CID 12071144
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
(3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one
CID 177446703
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
[2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate
CID 70980265
1,5-bis(6-methoxynaphthalen-2-yl)-3-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]pentane-1,5-dione
CID 10793824
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate?
The IUPAC name of S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate (CID 10980211) is S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate.
What is the SMILES notation for S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate?
The canonical SMILES for S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate is COc1ccc(C(=O)C[C@@H](C)[C@H](C)C(=O)SC(C)(C)C)cc1.
What is the InChIKey of S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate?
The InChIKey is SFTKHQLKDNZBTG-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H26O3S/c1-12(13(2)17(20)22-18(3,4)5)11-16(19)14-7-9-15(21-6)10-8-14/h7-10,12-13H,11H2,1-6H3/t12-,13+/m1/s1.
What are the key properties of S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate?
S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate has a molecular weight of 322.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate is sourced from PubChem (CID 10980211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).