1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol

C12H26N2O3S — CID 64819543

IUPAC1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol
SMILESCN(CCCCC(C)(O)CN)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O3S/c1-12(15,10-13)6-3-4-7-14(2)11-5-8-18(16,17)9-11/h11,15H,3-10,13H2,1-2H3
InChIKeyRZFRKYZTKWVXMD-UHFFFAOYSA-N
MW278.42 g/mol
LogP-0.01
Rot. Bonds7

About 1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol

1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol (PubChem CID 64819543) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol.

Molecular Properties

Compound Name1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol
PubChem CID64819543
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol
SMILESCN(CCCCC(C)(O)CN)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O3S/c1-12(15,10-13)6-3-4-7-14(2)11-5-8-18(16,17)9-11/h11,15H,3-10,13H2,1-2H3
InChIKeyRZFRKYZTKWVXMD-UHFFFAOYSA-N
XLogP-0.01
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol?
The IUPAC name of 1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol (CID 64819543) is 1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol.
What is the SMILES notation for 1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol?
The canonical SMILES for 1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol is CN(CCCCC(C)(O)CN)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol?
The InChIKey is RZFRKYZTKWVXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-12(15,10-13)6-3-4-7-14(2)11-5-8-18(16,17)9-11/h11,15H,3-10,13H2,1-2H3.
What are the key properties of 1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol?
1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol has a molecular weight of 278.42 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylhexan-2-ol is sourced from PubChem (CID 64819543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).