tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol

C34H54O2S2Si — CID 161179093

IUPACtert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol
SMILESCSc1ccc(CC2CCC(O)CC2)cc1.CSc1ccc(CC2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1
InChIInChI=1S/C20H34OSSi.C14H20OS/c1-20(2,3)23(5,6)21-18-11-7-16(8-12-18)15-17-9-13-19(22-4)14-10-17;1-16-14-8-4-12(5-9-14)10-11-2-6-13(15)7-3-11/h9-10,13-14,16,18H,7-8,11-12,15H2,1-6H3;4-5,8-9,11,13,15H,2-3,6-7,10H2,1H3
InChIKeyUSEYCLSRRIJGJK-UHFFFAOYSA-N
MW587.02 g/mol
LogP10.03
Rot. Bonds8

About tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol

tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol (PubChem CID 161179093) has the molecular formula C34H54O2S2Si and a molecular weight of 587.02 g/mol. Its IUPAC name is tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol
PubChem CID161179093
Molecular FormulaC34H54O2S2Si
Molecular Weight587.02 g/mol
Exact Mass586.33
IUPAC Nametert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol
SMILESCSc1ccc(CC2CCC(O)CC2)cc1.CSc1ccc(CC2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1
InChIInChI=1S/C20H34OSSi.C14H20OS/c1-20(2,3)23(5,6)21-18-11-7-16(8-12-18)15-17-9-13-19(22-4)14-10-17;1-16-14-8-4-12(5-9-14)10-11-2-6-13(15)7-3-11/h9-10,13-14,16,18H,7-8,11-12,15H2,1-6H3;4-5,8-9,11,13,15H,2-3,6-7,10H2,1H3
InChIKeyUSEYCLSRRIJGJK-UHFFFAOYSA-N
XLogP10.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.02
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol?
The IUPAC name of tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol (CID 161179093) is tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol?
The canonical SMILES for tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol is CSc1ccc(CC2CCC(O)CC2)cc1.CSc1ccc(CC2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol?
The InChIKey is USEYCLSRRIJGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34OSSi.C14H20OS/c1-20(2,3)23(5,6)21-18-11-7-16(8-12-18)15-17-9-13-19(22-4)14-10-17;1-16-14-8-4-12(5-9-14)10-11-2-6-13(15)7-3-11/h9-10,13-14,16,18H,7-8,11-12,15H2,1-6H3;4-5,8-9,11,13,15H,2-3,6-7,10H2,1H3.
What are the key properties of tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol?
tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol has a molecular weight of 587.02 g/mol, XLogP of 10.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxysilane;4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 161179093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).