ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate

C19H30O3S — CID 13344807

IUPACethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30O3S/c1-8-22-16(20)12-23-11-13-9-14(18(2,3)4)17(21)15(10-13)19(5,6)7/h9-10,21H,8,11-12H2,1-7H3
InChIKeyBTCIQEZDLDKENO-UHFFFAOYSA-N
MW338.51 g/mol
LogP4.78
Rot. Bonds5

About ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate

ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate (PubChem CID 13344807) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
PubChem CID13344807
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Nameethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30O3S/c1-8-22-16(20)12-23-11-13-9-14(18(2,3)4)17(21)15(10-13)19(5,6)7/h9-10,21H,8,11-12H2,1-7H3
InChIKeyBTCIQEZDLDKENO-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate
CID 139673761
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
CID 57172607
2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid
CID 22065456
ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate
CID 98127585
methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate
CID 88815788
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide
CID 54325320
ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate
CID 54075974
2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine
CID 87221384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate (CID 13344807) is ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate is CCOC(=O)CSCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate?
The InChIKey is BTCIQEZDLDKENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3S/c1-8-22-16(20)12-23-11-13-9-14(18(2,3)4)17(21)15(10-13)19(5,6)7/h9-10,21H,8,11-12H2,1-7H3.
What are the key properties of ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate?
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate has a molecular weight of 338.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 13344807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).