2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine

C7H14ClNO2S — CID 131967975

IUPAC2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine
SMILESO=S1(=O)CCC[C@H]1CNCCCl
InChIInChI=1S/C7H14ClNO2S/c8-3-4-9-6-7-2-1-5-12(7,10)11/h7,9H,1-6H2/t7-/m0/s1
InChIKeyMRMXSKSKISTGMO-ZETCQYMHSA-N
MW211.71 g/mol
LogP0.39
Rot. Bonds4

About 2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine

2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine (PubChem CID 131967975) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is 2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine
PubChem CID131967975
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine
SMILESO=S1(=O)CCC[C@H]1CNCCCl
InChIInChI=1S/C7H14ClNO2S/c8-3-4-9-6-7-2-1-5-12(7,10)11/h7,9H,1-6H2/t7-/m0/s1
InChIKeyMRMXSKSKISTGMO-ZETCQYMHSA-N
XLogP0.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-Chloroethyl)amino]thiolane-1,1-dione
CID 4918558
N-[2-(2-chloroethylsulfonyl)ethyl]pentan-1-amine
CID 19089072
4-(2-Chloroethylsulfonyl)piperidine
CID 22162066
2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine
CID 131968183
(1,1-Dioxothiolan-2-yl)methyl-methanidylazanium
CID 155624744
2-chloroethyl-[(3R)-1,1-dioxothiolan-3-yl]azanium
CID 7305470
(3R)-N-(2-chloroethyl)-1,1-dioxothiolan-3-amine
CID 7305471
2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium
CID 7321781
(3S)-N-(2-chloroethyl)-1,1-dioxothiolan-3-amine
CID 7321782
3-Thiophenamine, N-(2-chloroethyl)tetrahydro-, 1,1-dioxide, hydrochloride (1:1)
CID 17139019
N-(2-chloroethyl)-1,1-dioxothiolan-3-amine chloride
CID 49954535
N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine
CID 65026497

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine?
The IUPAC name of 2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine (CID 131967975) is 2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine?
The canonical SMILES for 2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine is O=S1(=O)CCC[C@H]1CNCCCl.
What is the InChIKey of 2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine?
The InChIKey is MRMXSKSKISTGMO-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14ClNO2S/c8-3-4-9-6-7-2-1-5-12(7,10)11/h7,9H,1-6H2/t7-/m0/s1.
What are the key properties of 2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine?
2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine has a molecular weight of 211.71 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]ethanamine is sourced from PubChem (CID 131967975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).