N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine

C12H23NO2S — CID 75427554

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine
SMILESC=CCCC(CC)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-3-5-6-12(4-2)13-9-11-7-8-16(14,15)10-11/h3,11-13H,1,4-10H2,2H3
InChIKeyHWPXIUFCMROVTQ-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.76
Rot. Bonds7

About N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine

N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine (PubChem CID 75427554) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine
PubChem CID75427554
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine
SMILESC=CCCC(CC)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-3-5-6-12(4-2)13-9-11-7-8-16(14,15)10-11/h3,11-13H,1,4-10H2,2H3
InChIKeyHWPXIUFCMROVTQ-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine
CID 115707649
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538
N-[(1,1-dioxothian-4-yl)methyl]pentan-3-amine
CID 115896677
1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
CID 61058899
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595
(3S)-N-[(2S)-hex-5-en-2-yl]-1,1-dioxothiolan-3-amine
CID 97358805
1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine
CID 115336846
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97096207
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
CID 54914910
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine
CID 115708252
1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine
CID 105158380
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine (CID 75427554) is N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine is C=CCCC(CC)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine?
The InChIKey is HWPXIUFCMROVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-5-6-12(4-2)13-9-11-7-8-16(14,15)10-11/h3,11-13H,1,4-10H2,2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine has a molecular weight of 245.39 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine is sourced from PubChem (CID 75427554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).