tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate

C18H29NO3S — CID 170111031

IUPACtert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate
SMILESCc1ccc(SOCCCC(C)(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H29NO3S/c1-14-8-10-15(11-9-14)23-21-13-7-12-18(5,6)19-16(20)22-17(2,3)4/h8-11H,7,12-13H2,1-6H3,(H,19,20)
InChIKeyFUYXTEJVTHMVEV-UHFFFAOYSA-N
MW339.50 g/mol
LogP5.10
Rot. Bonds7

About tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate

tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate (PubChem CID 170111031) has the molecular formula C18H29NO3S and a molecular weight of 339.50 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate
PubChem CID170111031
Molecular FormulaC18H29NO3S
Molecular Weight339.50 g/mol
Exact Mass339.19
IUPAC Nametert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate
SMILESCc1ccc(SOCCCC(C)(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H29NO3S/c1-14-8-10-15(11-9-14)23-21-13-7-12-18(5,6)19-16(20)22-17(2,3)4/h8-11H,7,12-13H2,1-6H3,(H,19,20)
InChIKeyFUYXTEJVTHMVEV-UHFFFAOYSA-N
XLogP5.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-(4-methylphenoxy)carbamate
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N-[2-[2-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethoxy]ethoxy]ethyl]formamide
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tert-butyl N-[1-(4-aminophenyl)-2-methylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate (CID 170111031) is tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate is Cc1ccc(SOCCCC(C)(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate?
The InChIKey is FUYXTEJVTHMVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3S/c1-14-8-10-15(11-9-14)23-21-13-7-12-18(5,6)19-16(20)22-17(2,3)4/h8-11H,7,12-13H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate?
tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate has a molecular weight of 339.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate is sourced from PubChem (CID 170111031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).