N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine

C9H19NO2S — CID 104519114

IUPACN-[(1,1-dioxothian-2-yl)methyl]propan-1-amine
SMILESCCCNCC1CCCCS1(=O)=O
InChIInChI=1S/C9H19NO2S/c1-2-6-10-8-9-5-3-4-7-13(9,11)12/h9-10H,2-8H2,1H3
InChIKeyAZSYOBBEPGAXPR-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.95
Rot. Bonds4

About N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine

N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine (PubChem CID 104519114) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)methyl]propan-1-amine
PubChem CID104519114
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameN-[(1,1-dioxothian-2-yl)methyl]propan-1-amine
SMILESCCCNCC1CCCCS1(=O)=O
InChIInChI=1S/C9H19NO2S/c1-2-6-10-8-9-5-3-4-7-13(9,11)12/h9-10H,2-8H2,1H3
InChIKeyAZSYOBBEPGAXPR-UHFFFAOYSA-N
XLogP0.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]pentan-1-amine
CID 81039195
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine
CID 106452257
N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine
CID 75453132
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2-ethylbutan-1-amine
CID 97053070
2-[(1,1-dioxothiolan-2-yl)methylamino]ethanesulfonamide
CID 114385112
4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile
CID 81039162
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
2-[(1,1-dioxothiolan-2-yl)methylamino]-N-ethyl-N-methylacetamide
CID 81038902
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
CID 81039342
2-(1,1-dioxothian-2-yl)acetohydrazide
CID 84674346
6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile
CID 106709462

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine (CID 104519114) is N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine is CCCNCC1CCCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The InChIKey is AZSYOBBEPGAXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-2-6-10-8-9-5-3-4-7-13(9,11)12/h9-10H,2-8H2,1H3.
What are the key properties of N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine?
N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104519114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).