tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane

C28H42OS — CID 140632986

IUPACtert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane
SMILESCC(C)C1(C(C)C)CCC(OS(c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C28H42OS/c1-22(2)28(23(3)4)20-18-24(19-21-28)29-30(27(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22-24H,18-21H2,1-7H3
InChIKeyPBJURJTUZXDNIT-UHFFFAOYSA-N
MW426.71 g/mol
LogP8.88
Rot. Bonds6

About tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane

tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane (PubChem CID 140632986) has the molecular formula C28H42OS and a molecular weight of 426.71 g/mol. Its IUPAC name is tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane.

Molecular Properties

Compound Nametert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane
PubChem CID140632986
Molecular FormulaC28H42OS
Molecular Weight426.71 g/mol
Exact Mass426.30
IUPAC Nametert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane
SMILESCC(C)C1(C(C)C)CCC(OS(c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C28H42OS/c1-22(2)28(23(3)4)20-18-24(19-21-28)29-30(27(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22-24H,18-21H2,1-7H3
InChIKeyPBJURJTUZXDNIT-UHFFFAOYSA-N
XLogP8.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-Tert-butylcyclohexyl) benzenesulfonate
CID 139190497
(4-Tert-butylcyclohexyl) benzenesulfonate
CID 18989089
[4-[2-[4-(Benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate
CID 19856993
(3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane
CID 59205481
4-[4-[4-(5-Phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol
CID 140529982
[(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene
CID 142215540
Tert-butyl-diphenyl-(4-phenylcyclohex-3-en-1-yl)oxy-lambda4-sulfane
CID 156649368
Tert-butyl-diphenyl-(4-phenylcyclohexyl)oxy-lambda4-sulfane
CID 156649452
1-Cyclohexylethoxy(diphenyl)sulfanium
CID 163485741
[(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene
CID 174062844
[(1E,3E)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene
CID 10525416
2-(4-Hexoxycyclohexyl)ethylsulfanylbenzene
CID 19993123

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane?
The IUPAC name of tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane (CID 140632986) is tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane.
What is the SMILES notation for tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane?
The canonical SMILES for tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane is CC(C)C1(C(C)C)CCC(OS(c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane?
The InChIKey is PBJURJTUZXDNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42OS/c1-22(2)28(23(3)4)20-18-24(19-21-28)29-30(27(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22-24H,18-21H2,1-7H3.
What are the key properties of tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane?
tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane has a molecular weight of 426.71 g/mol, XLogP of 8.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4,4-di(propan-2-yl)cyclohexyl]oxy-diphenyl-λ4-sulfane is sourced from PubChem (CID 140632986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).