2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate

C24H38BrNO4S — CID 171081976

IUPAC2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2CCC2)CC1.CCSCc1ccc(O)c(Br)c1
InChIInChI=1S/C15H27NO3.C9H11BrOS/c1-15(2,3)19-14(17)16-9-7-12(8-10-16)11-18-13-5-4-6-13;1-2-12-6-7-3-4-9(11)8(10)5-7/h12-13H,4-11H2,1-3H3;3-5,11H,2,6H2,1H3
InChIKeyWCQXTORYMXNBSS-UHFFFAOYSA-N
MW516.54 g/mol
LogP6.61
Rot. Bonds6

About 2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate

2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate (PubChem CID 171081976) has the molecular formula C24H38BrNO4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate
PubChem CID171081976
Molecular FormulaC24H38BrNO4S
Molecular Weight516.54 g/mol
Exact Mass515.17
IUPAC Name2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2CCC2)CC1.CCSCc1ccc(O)c(Br)c1
InChIInChI=1S/C15H27NO3.C9H11BrOS/c1-15(2,3)19-14(17)16-9-7-12(8-10-16)11-18-13-5-4-6-13;1-2-12-6-7-3-4-9(11)8(10)5-7/h12-13H,4-11H2,1-3H3;3-5,11H,2,6H2,1H3
InChIKeyWCQXTORYMXNBSS-UHFFFAOYSA-N
XLogP6.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite
CID 171082020
tert-butyl 4-(cyclohexyloxymethyl)piperidine-1-carboxylate
CID 19602738
tert-butyl 4-(cyclohexylmethoxy)piperidine-1-carboxylate
CID 91187513
tert-butyl 4-[[4-(hydroxymethyl)cyclohexyl]methoxy]piperidine-1-carboxylate
CID 176864103
tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate
CID 142675251
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248
tert-butyl 4-(piperidin-4-ylmethoxy)piperidine-1-carboxylate
CID 58808171
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of 2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate (CID 171081976) is 2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for 2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC2CCC2)CC1.CCSCc1ccc(O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate?
The InChIKey is WCQXTORYMXNBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3.C9H11BrOS/c1-15(2,3)19-14(17)16-9-7-12(8-10-16)11-18-13-5-4-6-13;1-2-12-6-7-3-4-9(11)8(10)5-7/h12-13H,4-11H2,1-3H3;3-5,11H,2,6H2,1H3.
What are the key properties of 2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate?
2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate has a molecular weight of 516.54 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 171081976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).