N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine

C13H18ClNO2S — CID 81352385

IUPACN-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
SMILESC[C@@H](NC1CCS(=O)(=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-10(11-2-4-12(14)5-3-11)15-13-6-8-18(16,17)9-7-13/h2-5,10,13,15H,6-9H2,1H3/t10-/m1/s1
InChIKeyIWFXAVBZBQMRFC-SNVBAGLBSA-N
MW287.81 g/mol
LogP2.57
Rot. Bonds3

About N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine

N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 81352385) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
PubChem CID81352385
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC NameN-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
SMILESC[C@@H](NC1CCS(=O)(=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-10(11-2-4-12(14)5-3-11)15-13-6-8-18(16,17)9-7-13/h2-5,10,13,15H,6-9H2,1H3/t10-/m1/s1
InChIKeyIWFXAVBZBQMRFC-SNVBAGLBSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine
CID 43687632
N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine
CID 43778641
N-[1-(4-chlorophenyl)ethyl]-1-methylpiperidin-4-amine
CID 43181057
N-[1-(4-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981751
N-[(1R)-1-(4-chlorophenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
CID 81353525
N-[(1R)-1-(4-chlorophenyl)ethyl]oxan-4-amine
CID 81353413
N-[(1S)-1-(4-chlorophenyl)ethyl]spiro[4.5]decan-8-amine
CID 104978841
1-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]piperidin-1-yl]ethanone
CID 81352402
N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43082206
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-methylpyrrolidin-3-amine
CID 81352092
4-tert-butyl-N-[(1R)-1-(4-chlorophenyl)ethyl]cyclohexan-1-amine
CID 28528172
1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine
CID 81404409

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine (CID 81352385) is N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine is C[C@@H](NC1CCS(=O)(=O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is IWFXAVBZBQMRFC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-10(11-2-4-12(14)5-3-11)15-13-6-8-18(16,17)9-7-13/h2-5,10,13,15H,6-9H2,1H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine?
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 287.81 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 81352385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).