3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid

C11H22N2O3S — CID 77304978

IUPAC3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid
SMILESCC(C)(C)S(=O)NCCCN(C(=O)O)C1CC1
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)17(16)12-7-4-8-13(10(14)15)9-5-6-9/h9,12H,4-8H2,1-3H3,(H,14,15)
InChIKeyJBWRXRDDVLHFEX-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.57
Rot. Bonds6

About 3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid

3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid (PubChem CID 77304978) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid.

Molecular Properties

Compound Name3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid
PubChem CID77304978
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid
SMILESCC(C)(C)S(=O)NCCCN(C(=O)O)C1CC1
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)17(16)12-7-4-8-13(10(14)15)9-5-6-9/h9,12H,4-8H2,1-3H3,(H,14,15)
InChIKeyJBWRXRDDVLHFEX-UHFFFAOYSA-N
XLogP1.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid?
The IUPAC name of 3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid (CID 77304978) is 3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid.
What is the SMILES notation for 3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid?
The canonical SMILES for 3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid is CC(C)(C)S(=O)NCCCN(C(=O)O)C1CC1.
What is the InChIKey of 3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid?
The InChIKey is JBWRXRDDVLHFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-11(2,3)17(16)12-7-4-8-13(10(14)15)9-5-6-9/h9,12H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid?
3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid has a molecular weight of 262.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfinylamino)propyl-cyclopropylcarbamic acid is sourced from PubChem (CID 77304978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).