N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine

C9H17NO2S — CID 103608632

IUPACN-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESC/C=C/CNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-3-4-6-10-9(2)5-7-13(11,12)8-9/h3-4,10H,5-8H2,1-2H3/b4-3+
InChIKeyCXJUMRQYZIECNG-ONEGZZNKSA-N
MW203.31 g/mol
LogP0.73
Rot. Bonds3

About N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 103608632) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID103608632
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESC/C=C/CNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-3-4-6-10-9(2)5-7-13(11,12)8-9/h3-4,10H,5-8H2,1-2H3/b4-3+
InChIKeyCXJUMRQYZIECNG-ONEGZZNKSA-N
XLogP0.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.73
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

2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7059103
N-[(E)-but-2-enyl]-1-methylcyclohexan-1-amine
CID 107898901
3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
CID 129366944
3-methyl-N-(2-methylbutyl)-1,1-dioxothiolan-3-amine
CID 43679704
N,3-dimethyl-1,1-dioxothiolan-3-amine;hydrochloride
CID 18559021
N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine
CID 107006740
4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
CID 60720124
3-methyl-1,1-dioxo-N-(2-propan-2-yloxyethyl)thiolan-3-amine
CID 60720123
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
2-amino-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]propanamide
CID 103245063
(2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide
CID 47144364
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 103608632) is N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine is C/C=C/CNC1(C)CCS(=O)(=O)C1.
What is the InChIKey of N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is CXJUMRQYZIECNG-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-4-6-10-9(2)5-7-13(11,12)8-9/h3-4,10H,5-8H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 203.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 103608632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).