tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate

C17H25NO3S — CID 87652150

IUPACtert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate
SMILESCCSCc1ccc(N(C(=O)OC(C)(C)C)C(C)C=O)cc1
InChIInChI=1S/C17H25NO3S/c1-6-22-12-14-7-9-15(10-8-14)18(13(2)11-19)16(20)21-17(3,4)5/h7-11,13H,6,12H2,1-5H3
InChIKeyKDVXLJQKZBCBJI-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate

tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate (PubChem CID 87652150) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate
PubChem CID87652150
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nametert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate
SMILESCCSCc1ccc(N(C(=O)OC(C)(C)C)C(C)C=O)cc1
InChIInChI=1S/C17H25NO3S/c1-6-22-12-14-7-9-15(10-8-14)18(13(2)11-19)16(20)21-17(3,4)5/h7-11,13H,6,12H2,1-5H3
InChIKeyKDVXLJQKZBCBJI-UHFFFAOYSA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-fluorophenyl)-N-(1-oxopropan-2-yl)carbamate
CID 87606141
propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11774734
tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate
CID 70185068
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165340710
tert-butyl N-hydroxy-N-(1-oxopropan-2-yl)carbamate
CID 141352721
benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 54159732
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
2-[4-(ethylsulfanylmethyl)phenyl]propanehydrazide
CID 105352360
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid
CID 91098387
2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid
CID 88771555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate (CID 87652150) is tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate is CCSCc1ccc(N(C(=O)OC(C)(C)C)C(C)C=O)cc1.
What is the InChIKey of tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate?
The InChIKey is KDVXLJQKZBCBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-6-22-12-14-7-9-15(10-8-14)18(13(2)11-19)16(20)21-17(3,4)5/h7-11,13H,6,12H2,1-5H3.
What are the key properties of tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate?
tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate has a molecular weight of 323.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate is sourced from PubChem (CID 87652150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).