S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate

C26H30O3S2 — CID 101085141

IUPACS-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate
SMILESCc1cc(C)c(S(=O)c2c([C@@H](O)CC(=O)SC(C)(C)C)ccc3ccccc23)c(C)c1
InChIInChI=1S/C26H30O3S2/c1-16-13-17(2)24(18(3)14-16)31(29)25-20-10-8-7-9-19(20)11-12-21(25)22(27)15-23(28)30-26(4,5)6/h7-14,22,27H,15H2,1-6H3/t22-,31?/m0/s1
InChIKeyYCSBRMASIXEUSK-DEUJGTPJSA-N
MW454.66 g/mol
LogP6.41
Rot. Bonds5

About S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate

S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate (PubChem CID 101085141) has the molecular formula C26H30O3S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate
PubChem CID101085141
Molecular FormulaC26H30O3S2
Molecular Weight454.66 g/mol
Exact Mass454.16
IUPAC NameS-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate
SMILESCc1cc(C)c(S(=O)c2c([C@@H](O)CC(=O)SC(C)(C)C)ccc3ccccc23)c(C)c1
InChIInChI=1S/C26H30O3S2/c1-16-13-17(2)24(18(3)14-16)31(29)25-20-10-8-7-9-19(20)11-12-21(25)22(27)15-23(28)30-26(4,5)6/h7-14,22,27H,15H2,1-6H3/t22-,31?/m0/s1
InChIKeyYCSBRMASIXEUSK-DEUJGTPJSA-N
XLogP6.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate?
The IUPAC name of S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate (CID 101085141) is S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate?
The canonical SMILES for S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate is Cc1cc(C)c(S(=O)c2c([C@@H](O)CC(=O)SC(C)(C)C)ccc3ccccc23)c(C)c1.
What is the InChIKey of S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate?
The InChIKey is YCSBRMASIXEUSK-DEUJGTPJSA-N. The full InChI is InChI=1S/C26H30O3S2/c1-16-13-17(2)24(18(3)14-16)31(29)25-20-10-8-7-9-19(20)11-12-21(25)22(27)15-23(28)30-26(4,5)6/h7-14,22,27H,15H2,1-6H3/t22-,31?/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate?
S-tert-butyl (3S)-3-hydroxy-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate has a molecular weight of 454.66 g/mol, XLogP of 6.41, 5 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-3-[1-(2,4,6-trimethylphenyl)sulfinylnaphthalen-2-yl]propanethioate is sourced from PubChem (CID 101085141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).