tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate

C17H25NO4S2 — CID 90306719

IUPACtert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate
SMILESCc1ccc(S(=O)(=O)SCC2(N(C)C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H25NO4S2/c1-13-6-8-14(9-7-13)24(20,21)23-12-17(10-11-17)18(5)15(19)22-16(2,3)4/h6-9H,10-12H2,1-5H3
InChIKeyYQXOFSSGZRALJF-UHFFFAOYSA-N
MW371.52 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate

tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate (PubChem CID 90306719) has the molecular formula C17H25NO4S2 and a molecular weight of 371.52 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate
PubChem CID90306719
Molecular FormulaC17H25NO4S2
Molecular Weight371.52 g/mol
Exact Mass371.12
IUPAC Nametert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate
SMILESCc1ccc(S(=O)(=O)SCC2(N(C)C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H25NO4S2/c1-13-6-8-14(9-7-13)24(20,21)23-12-17(10-11-17)18(5)15(19)22-16(2,3)4/h6-9H,10-12H2,1-5H3
InChIKeyYQXOFSSGZRALJF-UHFFFAOYSA-N
XLogP3.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.82
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

2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate
CID 168947786
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate
CID 143791774
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
CID 139746847
N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride
CID 90302746
tert-butyl N-methyl-N-[1-(5-methyl-2-pyridinyl)cyclopropyl]carbamate
CID 164822286
[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 10915941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate (CID 90306719) is tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate is Cc1ccc(S(=O)(=O)SCC2(N(C)C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate?
The InChIKey is YQXOFSSGZRALJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S2/c1-13-6-8-14(9-7-13)24(20,21)23-12-17(10-11-17)18(5)15(19)22-16(2,3)4/h6-9H,10-12H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate?
tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate has a molecular weight of 371.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate is sourced from PubChem (CID 90306719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).