(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine

C13H18ClNO2S — CID 129370050

IUPAC(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClNO2S/c1-2-15(12-7-8-18(16,17)10-12)9-11-5-3-4-6-13(11)14/h3-6,12H,2,7-10H2,1H3/t12-/m1/s1
InChIKeyUNGXLULZZZDOJS-GFCCVEGCSA-N
MW287.81 g/mol
LogP2.35
Rot. Bonds4

About (3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine

(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine (PubChem CID 129370050) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is (3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
PubChem CID129370050
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClNO2S/c1-2-15(12-7-8-18(16,17)10-12)9-11-5-3-4-6-13(11)14/h3-6,12H,2,7-10H2,1H3/t12-/m1/s1
InChIKeyUNGXLULZZZDOJS-GFCCVEGCSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
CID 124777743
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 7741244
2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113162563
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108900318
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113119455
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4253001
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 18883819
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577
(3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine
CID 97238815
N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62557781
(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 6586815

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine (CID 129370050) is (3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine is CCN(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The InChIKey is UNGXLULZZZDOJS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-2-15(12-7-8-18(16,17)10-12)9-11-5-3-4-6-13(11)14/h3-6,12H,2,7-10H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine has a molecular weight of 287.81 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 129370050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).