N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine

C12H23NO2S — CID 107006740

IUPACN-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine
SMILESC=CCCCCCNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-3-4-5-6-7-9-13-12(2)8-10-16(14,15)11-12/h3,13H,1,4-11H2,2H3
InChIKeyBTAQGPFTMNFMFI-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.90
Rot. Bonds7

About N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine

N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 107006740) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID107006740
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine
SMILESC=CCCCCCNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-3-4-5-6-7-9-13-12(2)8-10-16(14,15)11-12/h3,13H,1,4-11H2,2H3
InChIKeyBTAQGPFTMNFMFI-UHFFFAOYSA-N
XLogP1.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hept-6-enyl-1-methylcyclopentan-1-amine
CID 107006665
4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
CID 60720124
2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7059103
3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
CID 129366944
N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103608632
3-methyl-1,1-dioxo-N-(2-propan-2-yloxyethyl)thiolan-3-amine
CID 60720123
2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine
CID 81079908
N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115341991
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-N-propan-2-ylacetamide
CID 60720147
[1-(hept-6-enylamino)cyclohexyl]methanol
CID 107006791
3-methyl-N-(2-methylbutyl)-1,1-dioxothiolan-3-amine
CID 43679704
3-ethenyl-3-methylthiolane 1,1-dioxide
CID 162359414

Frequently Asked Questions

What is the IUPAC name of N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine (CID 107006740) is N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine is C=CCCCCCNC1(C)CCS(=O)(=O)C1.
What is the InChIKey of N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is BTAQGPFTMNFMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-4-5-6-7-9-13-12(2)8-10-16(14,15)11-12/h3,13H,1,4-11H2,2H3.
What are the key properties of N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine?
N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 245.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 107006740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).