N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine

C12H23NO2S — CID 115707641

IUPACN-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine
SMILESCC(C)=CCCC(C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-10(2)5-4-6-11(3)13-12-7-8-16(14,15)9-12/h5,11-13H,4,6-9H2,1-3H3
InChIKeyABLNDXFSYUBOQD-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.90
Rot. Bonds5

About N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine

N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine (PubChem CID 115707641) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine
PubChem CID115707641
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine
SMILESCC(C)=CCCC(C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-10(2)5-4-6-11(3)13-12-7-8-16(14,15)9-12/h5,11-13H,4,6-9H2,1-3H3
InChIKeyABLNDXFSYUBOQD-UHFFFAOYSA-N
XLogP1.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': '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
2-[(1,1-dioxothiolan-3-yl)amino]propan-1-ol
CID 61058037
N-hexan-2-yl-1,1-dioxothiolan-3-amine
CID 43757079
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782154
N-(6-methylhept-5-en-2-yl)thian-3-amine
CID 115726564
N-heptan-4-yl-1,1-dioxothiolan-3-amine
CID 43191007
N-heptan-2-yl-1,1-dioxothian-3-amine
CID 63911252
(3S)-N-[(3S)-2-methylpentan-3-yl]-1,1-dioxothiolan-3-amine
CID 93281259
N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine
CID 115707649
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 7740869
methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 40546545
2-[(1,1-dioxothiolan-3-yl)amino]-N,N-diethylpropanamide
CID 43112784

Frequently Asked Questions

What is the IUPAC name of N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine (CID 115707641) is N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine is CC(C)=CCCC(C)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine?
The InChIKey is ABLNDXFSYUBOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(2)5-4-6-11(3)13-12-7-8-16(14,15)9-12/h5,11-13H,4,6-9H2,1-3H3.
What are the key properties of N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine?
N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine has a molecular weight of 245.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 115707641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).