tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate

C20H22N2O3S2 — CID 138630913

IUPACtert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate
SMILESCS(=O)c1cc(C#N)ccc1C(NC(=O)OC(C)(C)C)Sc1ccccc1
InChIInChI=1S/C20H22N2O3S2/c1-20(2,3)25-19(23)22-18(26-15-8-6-5-7-9-15)16-11-10-14(13-21)12-17(16)27(4)24/h5-12,18H,1-4H3,(H,22,23)
InChIKeyVIQXIGRZSDXBPK-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate

tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate (PubChem CID 138630913) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate
PubChem CID138630913
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Nametert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate
SMILESCS(=O)c1cc(C#N)ccc1C(NC(=O)OC(C)(C)C)Sc1ccccc1
InChIInChI=1S/C20H22N2O3S2/c1-20(2,3)25-19(23)22-18(26-15-8-6-5-7-9-15)16-11-10-14(13-21)12-17(16)27(4)24/h5-12,18H,1-4H3,(H,22,23)
InChIKeyVIQXIGRZSDXBPK-UHFFFAOYSA-N
XLogP4.61
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate
CID 145008037
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
CID 70181169
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate
CID 118695688
4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
CID 134304916
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate (CID 138630913) is tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate is CS(=O)c1cc(C#N)ccc1C(NC(=O)OC(C)(C)C)Sc1ccccc1.
What is the InChIKey of tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate?
The InChIKey is VIQXIGRZSDXBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-20(2,3)25-19(23)22-18(26-15-8-6-5-7-9-15)16-11-10-14(13-21)12-17(16)27(4)24/h5-12,18H,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate?
tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate has a molecular weight of 402.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate is sourced from PubChem (CID 138630913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).