tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate

C14H21NO3S2 — CID 10308556

IUPACtert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate
SMILESCSS(=O)(=NCC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C14H21NO3S2/c1-11-6-8-12(9-7-11)20(17,19-5)15-10-13(16)18-14(2,3)4/h6-9H,10H2,1-5H3
InChIKeyWOJMQQDDXKYYFG-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate

tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate (PubChem CID 10308556) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate
PubChem CID10308556
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Nametert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate
SMILESCSS(=O)(=NCC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C14H21NO3S2/c1-11-6-8-12(9-7-11)20(17,19-5)15-10-13(16)18-14(2,3)4/h6-9H,10H2,1-5H3
InChIKeyWOJMQQDDXKYYFG-UHFFFAOYSA-N
XLogP3.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11266149
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CID 175694801
tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate
CID 175240201
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
CID 175321323
tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate
CID 15836338
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
CID 22901787
tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate
CID 123207456
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate (CID 10308556) is tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate is CSS(=O)(=NCC(=O)OC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate?
The InChIKey is WOJMQQDDXKYYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-11-6-8-12(9-7-11)20(17,19-5)15-10-13(16)18-14(2,3)4/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate?
tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate has a molecular weight of 315.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate is sourced from PubChem (CID 10308556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).