N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine

C11H21NO2S — CID 115707649

IUPACN-hept-6-en-3-yl-1,1-dioxothiolan-3-amine
SMILESC=CCCC(CC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO2S/c1-3-5-6-10(4-2)12-11-7-8-15(13,14)9-11/h3,10-12H,1,4-9H2,2H3
InChIKeyXMSLLKQJENGKFN-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.51
Rot. Bonds6

About N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine

N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine (PubChem CID 115707649) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-hept-6-en-3-yl-1,1-dioxothiolan-3-amine
PubChem CID115707649
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC NameN-hept-6-en-3-yl-1,1-dioxothiolan-3-amine
SMILESC=CCCC(CC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO2S/c1-3-5-6-10(4-2)12-11-7-8-15(13,14)9-11/h3,10-12H,1,4-9H2,2H3
InChIKeyXMSLLKQJENGKFN-UHFFFAOYSA-N
XLogP1.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.51
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

(3S)-N-[(2S)-hex-5-en-2-yl]-1,1-dioxothiolan-3-amine
CID 97358805
N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine
CID 75427554
N-heptan-4-yl-1,1-dioxothiolan-3-amine
CID 43191007
N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine
CID 43191011
1-[3-(hept-6-en-3-ylamino)pyrrolidin-1-yl]ethanone
CID 115893962
(3S)-N-[(3S)-2-methylpentan-3-yl]-1,1-dioxothiolan-3-amine
CID 93281259
N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine
CID 115901614
N-hexan-2-yl-1,1-dioxothiolan-3-amine
CID 43757079
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058941
N-heptan-4-yl-1,1-dioxothian-4-amine
CID 43615035
4-(hept-6-en-3-ylamino)oxolan-3-ol
CID 115923400
N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine
CID 115707641

Frequently Asked Questions

What is the IUPAC name of N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine (CID 115707649) is N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine is C=CCCC(CC)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine?
The InChIKey is XMSLLKQJENGKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-5-6-10(4-2)12-11-7-8-15(13,14)9-11/h3,10-12H,1,4-9H2,2H3.
What are the key properties of N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine?
N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine has a molecular weight of 231.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 115707649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).