S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate

C23H28OS3 — CID 100984296

IUPACS-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate
SMILESCC(CC(Sc1ccccc1)Sc1ccccc1)SC(=O)C1CCCCC1
InChIInChI=1S/C23H28OS3/c1-18(25-23(24)19-11-5-2-6-12-19)17-22(26-20-13-7-3-8-14-20)27-21-15-9-4-10-16-21/h3-4,7-10,13-16,18-19,22H,2,5-6,11-12,17H2,1H3
InChIKeyYOVGCWSSNUIWNX-UHFFFAOYSA-N
MW416.68 g/mol
LogP7.52
Rot. Bonds8

About S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate

S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate (PubChem CID 100984296) has the molecular formula C23H28OS3 and a molecular weight of 416.68 g/mol. Its IUPAC name is S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate.

Molecular Properties

Compound NameS-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate
PubChem CID100984296
Molecular FormulaC23H28OS3
Molecular Weight416.68 g/mol
Exact Mass416.13
IUPAC NameS-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate
SMILESCC(CC(Sc1ccccc1)Sc1ccccc1)SC(=O)C1CCCCC1
InChIInChI=1S/C23H28OS3/c1-18(25-23(24)19-11-5-2-6-12-19)17-22(26-20-13-7-3-8-14-20)27-21-15-9-4-10-16-21/h3-4,7-10,13-16,18-19,22H,2,5-6,11-12,17H2,1H3
InChIKeyYOVGCWSSNUIWNX-UHFFFAOYSA-N
XLogP7.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.68
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-phenyl cyclopentanecarbothioate
CID 14090314
3-cyclopentyl-2-phenylsulfanylbutanoate
CID 57373596
N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111677056
(2R)-1-cyclohexyl-2-phenylpropan-1-one
CID 138970657
N-butan-2-yl-N-phenylcyclohexanecarboxamide
CID 153425263
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
cyclohexanecarboxylic acid;(1R)-1-phenylethanamine
CID 129012028
cyclohexyl-(2-propan-2-ylphenyl)methanone
CID 146007151
N-(2-phenylsulfanylpropyl)piperidine-2-carboxamide;hydrochloride
CID 119335458
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122004198
(2S)-N-(2-cyclopentylsulfanylethyl)-2-phenylsulfanylpropanamide
CID 94101620
(2S)-2-phenylsulfanylpropanoate
CID 7127744

Frequently Asked Questions

What is the IUPAC name of S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate?
The IUPAC name of S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate (CID 100984296) is S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate.
What is the SMILES notation for S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate?
The canonical SMILES for S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate is CC(CC(Sc1ccccc1)Sc1ccccc1)SC(=O)C1CCCCC1.
What is the InChIKey of S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate?
The InChIKey is YOVGCWSSNUIWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28OS3/c1-18(25-23(24)19-11-5-2-6-12-19)17-22(26-20-13-7-3-8-14-20)27-21-15-9-4-10-16-21/h3-4,7-10,13-16,18-19,22H,2,5-6,11-12,17H2,1H3.
What are the key properties of S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate?
S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate has a molecular weight of 416.68 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate is sourced from PubChem (CID 100984296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).