tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate

C21H33NO2S — CID 130357583

IUPACtert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCc1ccc(C2CCCCCC2)cc1
InChIInChI=1S/C21H33NO2S/c1-21(2,3)24-20(23)22-14-15-25-16-17-10-12-19(13-11-17)18-8-6-4-5-7-9-18/h10-13,18H,4-9,14-16H2,1-3H3,(H,22,23)
InChIKeyYQEAUNWNKJOLNZ-UHFFFAOYSA-N
MW363.57 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate (PubChem CID 130357583) has the molecular formula C21H33NO2S and a molecular weight of 363.57 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate
PubChem CID130357583
Molecular FormulaC21H33NO2S
Molecular Weight363.57 g/mol
Exact Mass363.22
IUPAC Nametert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCc1ccc(C2CCCCCC2)cc1
InChIInChI=1S/C21H33NO2S/c1-21(2,3)24-20(23)22-14-15-25-16-17-10-12-19(13-11-17)18-8-6-4-5-7-9-18/h10-13,18H,4-9,14-16H2,1-3H3,(H,22,23)
InChIKeyYQEAUNWNKJOLNZ-UHFFFAOYSA-N
XLogP5.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
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(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
(2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
CID 130357584
tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate
CID 39964873
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
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tert-butyl N-[[4-(4-aminophenyl)cyclohexyl]methyl]carbamate
CID 59464204
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
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1-cyclohexyl-4-(methylsulfanylmethyl)benzene
CID 59166778
methyl 2-(4-cycloheptylphenyl)acetate
CID 54417181
N-[(4-cyclopentylphenyl)methyl]acetamide
CID 66695215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate (CID 130357583) is tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSCc1ccc(C2CCCCCC2)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate?
The InChIKey is YQEAUNWNKJOLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2S/c1-21(2,3)24-20(23)22-14-15-25-16-17-10-12-19(13-11-17)18-8-6-4-5-7-9-18/h10-13,18H,4-9,14-16H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate?
tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate has a molecular weight of 363.57 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 130357583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).