1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)

C23H32O3S3 — CID 102027936

IUPAC1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)
SMILESCC(C)(C)SC(=O)C(C(=O)SC(C)(C)C)[C@@H]1CCC(=O)[C@H]1CSc1ccccc1
InChIInChI=1S/C23H32O3S3/c1-22(2,3)28-20(25)19(21(26)29-23(4,5)6)16-12-13-18(24)17(16)14-27-15-10-8-7-9-11-15/h7-11,16-17,19H,12-14H2,1-6H3/t16-,17+/m1/s1
InChIKeyQIDPMFZGRTUCFY-SJORKVTESA-N
MW452.71 g/mol
LogP6.11
Rot. Bonds6

About 1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)

1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate) (PubChem CID 102027936) has the molecular formula C23H32O3S3 and a molecular weight of 452.71 g/mol. Its IUPAC name is 1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate).

Molecular Properties

Compound Name1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)
PubChem CID102027936
Molecular FormulaC23H32O3S3
Molecular Weight452.71 g/mol
Exact Mass452.15
IUPAC Name1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)
SMILESCC(C)(C)SC(=O)C(C(=O)SC(C)(C)C)[C@@H]1CCC(=O)[C@H]1CSc1ccccc1
InChIInChI=1S/C23H32O3S3/c1-22(2,3)28-20(25)19(21(26)29-23(4,5)6)16-12-13-18(24)17(16)14-27-15-10-8-7-9-11-15/h7-11,16-17,19H,12-14H2,1-6H3/t16-,17+/m1/s1
InChIKeyQIDPMFZGRTUCFY-SJORKVTESA-N
XLogP6.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
CID 10377343
trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one
CID 10243046
S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
CID 11444205
S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate
CID 101362530
4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one
CID 79227739
S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501842
cyclopropylmethylsulfanylbenzene
CID 579222
3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 23184280
3-(phenylsulfanylmethyl)cyclobutan-1-one
CID 11148227
S-tert-butyl 2-benzyl-3-oxobutanethioate
CID 11065333
2,2-dimethyl-4-phenylsulfanylbutanamide
CID 142130509
trans-(2S,3R)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one
CID 102268225

Frequently Asked Questions

What is the IUPAC name of 1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)?
The IUPAC name of 1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate) (CID 102027936) is 1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate).
What is the SMILES notation for 1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)?
The canonical SMILES for 1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate) is CC(C)(C)SC(=O)C(C(=O)SC(C)(C)C)[C@@H]1CCC(=O)[C@H]1CSc1ccccc1.
What is the InChIKey of 1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)?
The InChIKey is QIDPMFZGRTUCFY-SJORKVTESA-N. The full InChI is InChI=1S/C23H32O3S3/c1-22(2,3)28-20(25)19(21(26)29-23(4,5)6)16-12-13-18(24)17(16)14-27-15-10-8-7-9-11-15/h7-11,16-17,19H,12-14H2,1-6H3/t16-,17+/m1/s1.
What are the key properties of 1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)?
1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate) has a molecular weight of 452.71 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate) is sourced from PubChem (CID 102027936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).