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

C8H14ClNO2S — CID 81038398

IUPAC2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCC1CCCS1(=O)=O
InChIInChI=1S/C8H14ClNO2S/c1-7(9)5-10-6-8-3-2-4-13(8,11)12/h8,10H,1-6H2
InChIKeyRSVRWCBQSAVXBV-UHFFFAOYSA-N
MW223.72 g/mol
LogP0.91
Rot. Bonds4

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

2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine (PubChem CID 81038398) has the molecular formula C8H14ClNO2S and a molecular weight of 223.72 g/mol. Its IUPAC name is 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
PubChem CID81038398
Molecular FormulaC8H14ClNO2S
Molecular Weight223.72 g/mol
Exact Mass223.04
IUPAC Name2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCC1CCCS1(=O)=O
InChIInChI=1S/C8H14ClNO2S/c1-7(9)5-10-6-8-3-2-4-13(8,11)12/h8,10H,1-6H2
InChIKeyRSVRWCBQSAVXBV-UHFFFAOYSA-N
XLogP0.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.72
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine (CID 81038398) is 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine is C=C(Cl)CNCC1CCCS1(=O)=O.
What is the InChIKey of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is RSVRWCBQSAVXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2S/c1-7(9)5-10-6-8-3-2-4-13(8,11)12/h8,10H,1-6H2.
What are the key properties of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine?
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 223.72 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 81038398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).