tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate

C22H35IO3S — CID 171077016

IUPACtert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
SMILESCC(C)(CCCC(C)(C(=O)OC(C)(C)C)c1cccc(I)c1)CSCCO
InChIInChI=1S/C22H35IO3S/c1-20(2,3)26-19(25)22(6,17-9-7-10-18(23)15-17)12-8-11-21(4,5)16-27-14-13-24/h7,9-10,15,24H,8,11-14,16H2,1-6H3
InChIKeyIDTOBAWRDYWRIT-UHFFFAOYSA-N
MW506.49 g/mol
LogP5.81
Rot. Bonds10

About tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate

tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate (PubChem CID 171077016) has the molecular formula C22H35IO3S and a molecular weight of 506.49 g/mol. Its IUPAC name is tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Nametert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
PubChem CID171077016
Molecular FormulaC22H35IO3S
Molecular Weight506.49 g/mol
Exact Mass506.14
IUPAC Nametert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
SMILESCC(C)(CCCC(C)(C(=O)OC(C)(C)C)c1cccc(I)c1)CSCCO
InChIInChI=1S/C22H35IO3S/c1-20(2,3)26-19(25)22(6,17-9-7-10-18(23)15-17)12-8-11-21(4,5)16-27-14-13-24/h7,9-10,15,24H,8,11-14,16H2,1-6H3
InChIKeyIDTOBAWRDYWRIT-UHFFFAOYSA-N
XLogP5.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate
CID 171076026
methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate
CID 174261468
tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate
CID 171076081
[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate
CID 171076997
tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
CID 176852582
2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
CID 174251344
benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
CID 176798952
(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
CID 171078820
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
CID 171078454
methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 171079011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate?
The IUPAC name of tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate (CID 171077016) is tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate.
What is the SMILES notation for tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate?
The canonical SMILES for tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate is CC(C)(CCCC(C)(C(=O)OC(C)(C)C)c1cccc(I)c1)CSCCO.
What is the InChIKey of tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate?
The InChIKey is IDTOBAWRDYWRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35IO3S/c1-20(2,3)26-19(25)22(6,17-9-7-10-18(23)15-17)12-8-11-21(4,5)16-27-14-13-24/h7,9-10,15,24H,8,11-14,16H2,1-6H3.
What are the key properties of tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate?
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate has a molecular weight of 506.49 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate is sourced from PubChem (CID 171077016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).