tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene

C19H32N2O2S — CID 170754495

IUPACtert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene
SMILESCC.CSC(CC#N)NC(=O)OC(C)(C)C.Cc1ccc(C)cc1
InChIInChI=1S/C9H16N2O2S.C8H10.C2H6/c1-9(2,3)13-8(12)11-7(14-4)5-6-10;1-7-3-5-8(2)6-4-7;1-2/h7H,5H2,1-4H3,(H,11,12);3-6H,1-2H3;1-2H3
InChIKeyWHPFSBJNVRWNLD-UHFFFAOYSA-N
MW352.54 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene

tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene (PubChem CID 170754495) has the molecular formula C19H32N2O2S and a molecular weight of 352.54 g/mol. Its IUPAC name is tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene.

Molecular Properties

Compound Nametert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene
PubChem CID170754495
Molecular FormulaC19H32N2O2S
Molecular Weight352.54 g/mol
Exact Mass352.22
IUPAC Nametert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene
SMILESCC.CSC(CC#N)NC(=O)OC(C)(C)C.Cc1ccc(C)cc1
InChIInChI=1S/C9H16N2O2S.C8H10.C2H6/c1-9(2,3)13-8(12)11-7(14-4)5-6-10;1-7-3-5-8(2)6-4-7;1-2/h7H,5H2,1-4H3,(H,11,12);3-6H,1-2H3;1-2H3
InChIKeyWHPFSBJNVRWNLD-UHFFFAOYSA-N
XLogP5.44
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene?
The IUPAC name of tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene (CID 170754495) is tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene.
What is the SMILES notation for tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene?
The canonical SMILES for tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene is CC.CSC(CC#N)NC(=O)OC(C)(C)C.Cc1ccc(C)cc1.
What is the InChIKey of tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene?
The InChIKey is WHPFSBJNVRWNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S.C8H10.C2H6/c1-9(2,3)13-8(12)11-7(14-4)5-6-10;1-7-3-5-8(2)6-4-7;1-2/h7H,5H2,1-4H3,(H,11,12);3-6H,1-2H3;1-2H3.
What are the key properties of tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene?
tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene has a molecular weight of 352.54 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene is sourced from PubChem (CID 170754495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).