benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate

C26H27NO2S — CID 68836172

IUPACbenzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1CCCc2cc(SCc3ccccc3)ccc21)OCc1ccccc1
InChIInChI=1S/C26H27NO2S/c28-26(29-18-20-8-3-1-4-9-20)27-17-23-13-7-12-22-16-24(14-15-25(22)23)30-19-21-10-5-2-6-11-21/h1-6,8-11,14-16,23H,7,12-13,17-19H2,(H,27,28)/t23-/m0/s1
InChIKeyASICWZYPNJXYJA-QHCPKHFHSA-N
MW417.57 g/mol
LogP6.33
Rot. Bonds7

About benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate

benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate (PubChem CID 68836172) has the molecular formula C26H27NO2S and a molecular weight of 417.57 g/mol. Its IUPAC name is benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
PubChem CID68836172
Molecular FormulaC26H27NO2S
Molecular Weight417.57 g/mol
Exact Mass417.18
IUPAC Namebenzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1CCCc2cc(SCc3ccccc3)ccc21)OCc1ccccc1
InChIInChI=1S/C26H27NO2S/c28-26(29-18-20-8-3-1-4-9-20)27-17-23-13-7-12-22-16-24(14-15-25(22)23)30-19-21-10-5-2-6-11-21/h1-6,8-11,14-16,23H,7,12-13,17-19H2,(H,27,28)/t23-/m0/s1
InChIKeyASICWZYPNJXYJA-QHCPKHFHSA-N
XLogP6.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate
CID 87999035
ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 143248362
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 59021765
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate
CID 86598544
3-[(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 77104943
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330
benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate
CID 171936866
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate (CID 68836172) is benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate is O=C(NC[C@@H]1CCCc2cc(SCc3ccccc3)ccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The InChIKey is ASICWZYPNJXYJA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27NO2S/c28-26(29-18-20-8-3-1-4-9-20)27-17-23-13-7-12-22-16-24(14-15-25(22)23)30-19-21-10-5-2-6-11-21/h1-6,8-11,14-16,23H,7,12-13,17-19H2,(H,27,28)/t23-/m0/s1.
What are the key properties of benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate has a molecular weight of 417.57 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate is sourced from PubChem (CID 68836172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).