tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane

C30H46O4S — CID 142936166

IUPACtert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane
SMILESCC(C)(C)OC(=O)COCC1CCCC(O)C1.CC(C)(C)S(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H22S.C13H24O4/c1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-13(2,3)17-12(15)9-16-8-10-5-4-6-11(14)7-10/h5-14H,1-4H3;10-11,14H,4-9H2,1-3H3
InChIKeyKLIIMINHPDZFFA-UHFFFAOYSA-N
MW502.76 g/mol
LogP7.23
Rot. Bonds6

About tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane

tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane (PubChem CID 142936166) has the molecular formula C30H46O4S and a molecular weight of 502.76 g/mol. Its IUPAC name is tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane.

Molecular Properties

Compound Nametert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane
PubChem CID142936166
Molecular FormulaC30H46O4S
Molecular Weight502.76 g/mol
Exact Mass502.31
IUPAC Nametert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane
SMILESCC(C)(C)OC(=O)COCC1CCCC(O)C1.CC(C)(C)S(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H22S.C13H24O4/c1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-13(2,3)17-12(15)9-16-8-10-5-4-6-11(14)7-10/h5-14H,1-4H3;10-11,14H,4-9H2,1-3H3
InChIKeyKLIIMINHPDZFFA-UHFFFAOYSA-N
XLogP7.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
CID 134937834
Tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene
CID 142936162
Heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
CID 150280346
Butyl 2-[2-hydroxy-3-(4-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
CID 150343652
Butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
CID 150644546
Methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
CID 150881201
Methyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
CID 152324087
Heptyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
CID 152532542
Butyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
CID 153735527
4-[(4-Methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid
CID 157268863
[(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate
CID 11163000
[(3R,5R)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate
CID 12013335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane?
The IUPAC name of tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane (CID 142936166) is tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane.
What is the SMILES notation for tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane?
The canonical SMILES for tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane is CC(C)(C)OC(=O)COCC1CCCC(O)C1.CC(C)(C)S(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane?
The InChIKey is KLIIMINHPDZFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22S.C13H24O4/c1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-13(2,3)17-12(15)9-16-8-10-5-4-6-11(14)7-10/h5-14H,1-4H3;10-11,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane?
tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane has a molecular weight of 502.76 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane is sourced from PubChem (CID 142936166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).