benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate

C18H27NO2S — CID 10947212

IUPACbenzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate
SMILESCC(C)(C)S[C@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO2S/c1-18(2,3)22-16-12-8-7-11-15(16)19-17(20)21-13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyUPZQAYUNWUOHJG-HOTGVXAUSA-N
MW321.49 g/mol
LogP4.76
Rot. Bonds4

About benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate

benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate (PubChem CID 10947212) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate
PubChem CID10947212
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Namebenzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate
SMILESCC(C)(C)S[C@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO2S/c1-18(2,3)22-16-12-8-7-11-15(16)19-17(20)21-13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyUPZQAYUNWUOHJG-HOTGVXAUSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
benzyl N-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate (CID 10947212) is benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate is CC(C)(C)S[C@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate?
The InChIKey is UPZQAYUNWUOHJG-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-18(2,3)22-16-12-8-7-11-15(16)19-17(20)21-13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H,19,20)/t15-,16-/m0/s1.
What are the key properties of benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate?
benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate has a molecular weight of 321.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate is sourced from PubChem (CID 10947212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).