N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine

C13H18BrNO2S — CID 81381818

IUPACN-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
SMILESC[C@@H](NC1CCS(=O)(=O)CC1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2S/c1-10(11-3-2-4-12(14)9-11)15-13-5-7-18(16,17)8-6-13/h2-4,9-10,13,15H,5-8H2,1H3/t10-/m1/s1
InChIKeyCSBGVPRHMKDLND-SNVBAGLBSA-N
MW332.26 g/mol
LogP2.68
Rot. Bonds3

About N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine

N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 81381818) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
PubChem CID81381818
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC NameN-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
SMILESC[C@@H](NC1CCS(=O)(=O)CC1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2S/c1-10(11-3-2-4-12(14)9-11)15-13-5-7-18(16,17)8-6-13/h2-4,9-10,13,15H,5-8H2,1H3/t10-/m1/s1
InChIKeyCSBGVPRHMKDLND-SNVBAGLBSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine
CID 81381561
1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine
CID 43615085
1-[4-[1-(3-bromophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43426728
1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine
CID 81382055
N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylcyclopentan-1-amine
CID 81381354
1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine
CID 81404409
1,1-dioxo-N-[(1S)-1-pyridin-3-ylethyl]thian-4-amine
CID 81406804
N-[1-(3-bromophenyl)ethyl]-1-methylpiperidin-3-amine
CID 61210641
N-[(1R)-1-(3-bromophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107448653
N-[1-(3-bromophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43244142

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine (CID 81381818) is N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine is C[C@@H](NC1CCS(=O)(=O)CC1)c1cccc(Br)c1.
What is the InChIKey of N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is CSBGVPRHMKDLND-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10(11-3-2-4-12(14)9-11)15-13-5-7-18(16,17)8-6-13/h2-4,9-10,13,15H,5-8H2,1H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine?
N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 332.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 81381818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).