tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate

C20H25NO3S — CID 122366374

IUPACtert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate
SMILESCc1ccc(S(=O)(CCc2ccccc2)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H25NO3S/c1-16-10-12-18(13-11-16)25(23,21-19(22)24-20(2,3)4)15-14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3
InChIKeyNBUGHOVYLMJUNY-UHFFFAOYSA-N
MW359.49 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate

tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate (PubChem CID 122366374) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate
PubChem CID122366374
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Nametert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate
SMILESCc1ccc(S(=O)(CCc2ccccc2)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H25NO3S/c1-16-10-12-18(13-11-16)25(23,21-19(22)24-20(2,3)4)15-14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3
InChIKeyNBUGHOVYLMJUNY-UHFFFAOYSA-N
XLogP5.00
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate
CID 135033162
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140927966
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl N-[(cyclohexylamino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]carbamate
CID 46222281
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate (CID 122366374) is tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate is Cc1ccc(S(=O)(CCc2ccccc2)=NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate?
The InChIKey is NBUGHOVYLMJUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-16-10-12-18(13-11-16)25(23,21-19(22)24-20(2,3)4)15-14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3.
What are the key properties of tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate?
tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate has a molecular weight of 359.49 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 122366374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).