tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate

C15H23NO3S — CID 91482840

IUPACtert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
SMILESCOc1ccc(CSCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H23NO3S/c1-15(2,3)19-14(17)16-9-10-20-11-12-5-7-13(18-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,16,17)
InChIKeyPVVVSEKZSUYSSN-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate (PubChem CID 91482840) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
PubChem CID91482840
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Nametert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
SMILESCOc1ccc(CSCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H23NO3S/c1-15(2,3)19-14(17)16-9-10-20-11-12-5-7-13(18-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,16,17)
InChIKeyPVVVSEKZSUYSSN-UHFFFAOYSA-N
XLogP3.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.45
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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Related Compounds

tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate
CID 130357583
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
CID 143825680
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide
CID 46899391
tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84557456
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate (CID 91482840) is tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate is COc1ccc(CSCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate?
The InChIKey is PVVVSEKZSUYSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-15(2,3)19-14(17)16-9-10-20-11-12-5-7-13(18-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate?
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate has a molecular weight of 297.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 91482840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).