N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide

C9H15NO3S — CID 102566594

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide
SMILESC=CCN(C=O)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO3S/c1-3-5-10(8-11)9(2)4-6-14(12,13)7-9/h3,8H,1,4-7H2,2H3
InChIKeyHJXARNANDRBRNC-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.21
Rot. Bonds4

About N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide (PubChem CID 102566594) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide
PubChem CID102566594
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide
SMILESC=CCN(C=O)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO3S/c1-3-5-10(8-11)9(2)4-6-14(12,13)7-9/h3,8H,1,4-7H2,2H3
InChIKeyHJXARNANDRBRNC-UHFFFAOYSA-N
XLogP0.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)
CID 24940456
2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide
CID 99976512
3-ethenyl-3-methylthiolane 1,1-dioxide
CID 162359414
N-methyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7452402
3-(ethenoxymethyl)-3-methylthiolane 1,1-dioxide
CID 176603416
N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine
CID 107006740
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid
CID 115337871
calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)
CID 24940465
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]azanium
CID 7059068
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol
CID 115338635
N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine
CID 135098793

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide (CID 102566594) is N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide is C=CCN(C=O)C1(C)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide?
The InChIKey is HJXARNANDRBRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-5-10(8-11)9(2)4-6-14(12,13)7-9/h3,8H,1,4-7H2,2H3.
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide has a molecular weight of 217.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide is sourced from PubChem (CID 102566594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).