N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine

C9H16ClNO2S — CID 103067668

IUPACN-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESC=C(CCl)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO2S/c1-8(5-10)6-11(2)9-3-4-14(12,13)7-9/h9H,1,3-7H2,2H3
InChIKeyNKJKNEWXVKYJOH-UHFFFAOYSA-N
MW237.75 g/mol
LogP0.90
Rot. Bonds4

About N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 103067668) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID103067668
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC NameN-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESC=C(CCl)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO2S/c1-8(5-10)6-11(2)9-3-4-14(12,13)7-9/h9H,1,3-7H2,2H3
InChIKeyNKJKNEWXVKYJOH-UHFFFAOYSA-N
XLogP0.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloropropyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 61286312
N-(3-chloro-2-methylpropyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 64230330
N-methyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 75791838
N-(4-chlorobut-2-enyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 77051234
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
N-butyl-N-(2-chloroprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823523
N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine
CID 103067641
2-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine
CID 103067915
4-[2-(Chloromethyl)prop-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 103067995
2-[[(1,1-Dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol
CID 103073308
4-[2-(Chloromethyl)prop-2-enyl]-1,4-thiazepane 1,1-dioxide
CID 105563284
N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 106437279

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 103067668) is N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine is C=C(CCl)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is NKJKNEWXVKYJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-8(5-10)6-11(2)9-3-4-14(12,13)7-9/h9H,1,3-7H2,2H3.
What are the key properties of N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 237.75 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 103067668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).