tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate

C15H22N2O4S — CID 107237251

IUPACtert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate
SMILESCSc1cc2c(cc1CNNC(=O)OC(C)(C)C)OCCO2
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(18)17-16-9-10-7-11-12(8-13(10)22-4)20-6-5-19-11/h7-8,16H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyYIZCRIKXHWUATQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate

tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate (PubChem CID 107237251) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate
PubChem CID107237251
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nametert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate
SMILESCSc1cc2c(cc1CNNC(=O)OC(C)(C)C)OCCO2
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(18)17-16-9-10-7-11-12(8-13(10)22-4)20-6-5-19-11/h7-8,16H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyYIZCRIKXHWUATQ-UHFFFAOYSA-N
XLogP2.71
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate
CID 107237244
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 64988447
methyl 3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 64988883
2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858
2-methoxy-2-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 115656312
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988787
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
(2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 167934683
N,N-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988150
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate (CID 107237251) is tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate is CSc1cc2c(cc1CNNC(=O)OC(C)(C)C)OCCO2.
What is the InChIKey of tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate?
The InChIKey is YIZCRIKXHWUATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(18)17-16-9-10-7-11-12(8-13(10)22-4)20-6-5-19-11/h7-8,16H,5-6,9H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate?
tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate has a molecular weight of 326.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate is sourced from PubChem (CID 107237251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).