tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate

C16H25NO2S — CID 91391747

IUPACtert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate
SMILESCN(CCCCc1ccccc1S)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO2S/c1-16(2,3)19-15(18)17(4)12-8-7-10-13-9-5-6-11-14(13)20/h5-6,9,11,20H,7-8,10,12H2,1-4H3
InChIKeyAVHYWPVUUNHCPI-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate

tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate (PubChem CID 91391747) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate
PubChem CID91391747
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Nametert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate
SMILESCN(CCCCc1ccccc1S)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO2S/c1-16(2,3)19-15(18)17(4)12-8-7-10-13-9-5-6-11-14(13)20/h5-6,9,11,20H,7-8,10,12H2,1-4H3
InChIKeyAVHYWPVUUNHCPI-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate
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tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate
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tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate (CID 91391747) is tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate is CN(CCCCc1ccccc1S)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate?
The InChIKey is AVHYWPVUUNHCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-16(2,3)19-15(18)17(4)12-8-7-10-13-9-5-6-11-14(13)20/h5-6,9,11,20H,7-8,10,12H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate?
tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate has a molecular weight of 295.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate is sourced from PubChem (CID 91391747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).