3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine

C9H16ClNO2S — CID 106437919

IUPAC3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNCC1CCCS1(=O)=O
InChIInChI=1S/C9H16ClNO2S/c1-8(5-10)6-11-7-9-3-2-4-14(9,12)13/h5,9,11H,2-4,6-7H2,1H3
InChIKeyCVEPWEWZEONKOE-UHFFFAOYSA-N
MW237.75 g/mol
LogP1.30
Rot. Bonds4

About 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine

3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 106437919) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine
PubChem CID106437919
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC Name3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNCC1CCCS1(=O)=O
InChIInChI=1S/C9H16ClNO2S/c1-8(5-10)6-11-7-9-3-2-4-14(9,12)13/h5,9,11H,2-4,6-7H2,1H3
InChIKeyCVEPWEWZEONKOE-UHFFFAOYSA-N
XLogP1.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 62331518
2,3-dichloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
CID 79167351
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylidenebutan-1-amine
CID 81038387
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
CID 81038398
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 81038822
(E)-2,3-dichloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
CID 81039673
(E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine
CID 81429533
(E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine
CID 81429557
N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine
CID 103096921
N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 106437279
N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine
CID 106437492
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 106437538

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine (CID 106437919) is 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine is CC(=CCl)CNCC1CCCS1(=O)=O.
What is the InChIKey of 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is CVEPWEWZEONKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-8(5-10)6-11-7-9-3-2-4-14(9,12)13/h5,9,11H,2-4,6-7H2,1H3.
What are the key properties of 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine?
3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 237.75 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106437919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).