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

C13H18BrNO2S — CID 81382661

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
SMILESC[C@H](NC1CCCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2S/c1-10(11-4-2-5-12(14)8-11)15-13-6-3-7-18(16,17)9-13/h2,4-5,8,10,13,15H,3,6-7,9H2,1H3/t10-,13?/m0/s1
InChIKeyOZXAPBZPJCOJOD-NKUHCKNESA-N
MW332.26 g/mol
LogP2.68
Rot. Bonds3

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

N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine (PubChem CID 81382661) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
PubChem CID81382661
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
SMILESC[C@H](NC1CCCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2S/c1-10(11-4-2-5-12(14)8-11)15-13-6-3-7-18(16,17)9-13/h2,4-5,8,10,13,15H,3,6-7,9H2,1H3/t10-,13?/m0/s1
InChIKeyOZXAPBZPJCOJOD-NKUHCKNESA-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-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine
CID 63922699
N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81381818
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
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-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine
CID 107167577
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
CID 63909902
N-[1-(3-bromophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43244142
N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63922629
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81375776
4-[1-(3-bromophenyl)ethylamino]azepan-2-one
CID 63903898
N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine
CID 81381561

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine (CID 81382661) is N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine is C[C@H](NC1CCCS(=O)(=O)C1)c1cccc(Br)c1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is OZXAPBZPJCOJOD-NKUHCKNESA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10(11-4-2-5-12(14)8-11)15-13-6-3-7-18(16,17)9-13/h2,4-5,8,10,13,15H,3,6-7,9H2,1H3/t10-,13?/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine?
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-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-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 81382661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).