2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate

C15H24N2O2S — CID 138489680

IUPAC2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate
SMILESCN(C)c1ccc(SCCOC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)16-14(18)19-10-11-20-13-8-6-12(7-9-13)17(4)5/h6-9H,10-11H2,1-5H3,(H,16,18)
InChIKeyKYCBBYQAMHPRSD-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.37
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate

2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate (PubChem CID 138489680) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate
PubChem CID138489680
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate
SMILESCN(C)c1ccc(SCCOC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)16-14(18)19-10-11-20-13-8-6-12(7-9-13)17(4)5/h6-9H,10-11H2,1-5H3,(H,16,18)
InChIKeyKYCBBYQAMHPRSD-UHFFFAOYSA-N
XLogP3.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate?
The IUPAC name of 2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate (CID 138489680) is 2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate is CN(C)c1ccc(SCCOC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate?
The InChIKey is KYCBBYQAMHPRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-15(2,3)16-14(18)19-10-11-20-13-8-6-12(7-9-13)17(4)5/h6-9H,10-11H2,1-5H3,(H,16,18).
What are the key properties of 2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate?
2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate has a molecular weight of 296.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]sulfanylethyl N-tert-butylcarbamate is sourced from PubChem (CID 138489680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).