S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate

C23H38O2S — CID 101154775

IUPACS-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate
SMILESCC(C)c1cc(C(C)C)c(SC(=O)[C@H](C)[C@@H](O)C(C)(C)C)c(C(C)C)c1
InChIInChI=1S/C23H38O2S/c1-13(2)17-11-18(14(3)4)20(19(12-17)15(5)6)26-22(25)16(7)21(24)23(8,9)10/h11-16,21,24H,1-10H3/t16-,21-/m1/s1
InChIKeyCNSJZRNUHSCGAX-IIBYNOLFSA-N
MW378.62 g/mol
LogP6.72
Rot. Bonds6

About S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate

S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate (PubChem CID 101154775) has the molecular formula C23H38O2S and a molecular weight of 378.62 g/mol. Its IUPAC name is S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate.

Molecular Properties

Compound NameS-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate
PubChem CID101154775
Molecular FormulaC23H38O2S
Molecular Weight378.62 g/mol
Exact Mass378.26
IUPAC NameS-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate
SMILESCC(C)c1cc(C(C)C)c(SC(=O)[C@H](C)[C@@H](O)C(C)(C)C)c(C(C)C)c1
InChIInChI=1S/C23H38O2S/c1-13(2)17-11-18(14(3)4)20(19(12-17)15(5)6)26-22(25)16(7)21(24)23(8,9)10/h11-16,21,24H,1-10H3/t16-,21-/m1/s1
InChIKeyCNSJZRNUHSCGAX-IIBYNOLFSA-N
XLogP6.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 56.72
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

S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate
CID 102047495
S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate
CID 11383137
2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol
CID 145144506
2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione
CID 10687054
1,1-bis[2,4,6-tri(propan-2-yl)phenyl]propan-2-one
CID 100949370
3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one
CID 85241413
2,3-dihydroxy-3-[2,4,6-tri(propan-2-yl)phenyl]propanamide
CID 171869191
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
2-(2-methylprop-2-enyl)-1,3,5-tri(propan-2-yl)benzene
CID 146002714
butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate
CID 141499809
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
3,5-di(propan-2-yl)benzoic acid
CID 11958988

Frequently Asked Questions

What is the IUPAC name of S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate?
The IUPAC name of S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate (CID 101154775) is S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate.
What is the SMILES notation for S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate?
The canonical SMILES for S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate is CC(C)c1cc(C(C)C)c(SC(=O)[C@H](C)[C@@H](O)C(C)(C)C)c(C(C)C)c1.
What is the InChIKey of S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate?
The InChIKey is CNSJZRNUHSCGAX-IIBYNOLFSA-N. The full InChI is InChI=1S/C23H38O2S/c1-13(2)17-11-18(14(3)4)20(19(12-17)15(5)6)26-22(25)16(7)21(24)23(8,9)10/h11-16,21,24H,1-10H3/t16-,21-/m1/s1.
What are the key properties of S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate?
S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate has a molecular weight of 378.62 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate is sourced from PubChem (CID 101154775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).