N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine

C14H18BrNO2S — CID 71522622

IUPACN-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(N[C@@H]2C[C@H]2c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrNO2S/c15-11-3-1-10(2-4-11)13-9-14(13)16-12-5-7-19(17,18)8-6-12/h1-4,12-14,16H,5-9H2/t13-,14+/m0/s1
InChIKeyBVPJDKNHUWDWDV-UONOGXRCSA-N
MW344.27 g/mol
LogP2.47
Rot. Bonds3

About N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine

N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine (PubChem CID 71522622) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine
PubChem CID71522622
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC NameN-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(N[C@@H]2C[C@H]2c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrNO2S/c15-11-3-1-10(2-4-11)13-9-14(13)16-12-5-7-19(17,18)8-6-12/h1-4,12-14,16H,5-9H2/t13-,14+/m0/s1
InChIKeyBVPJDKNHUWDWDV-UONOGXRCSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine (CID 71522622) is N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(N[C@@H]2C[C@H]2c2ccc(Br)cc2)CC1.
What is the InChIKey of N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine?
The InChIKey is BVPJDKNHUWDWDV-UONOGXRCSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-11-3-1-10(2-4-11)13-9-14(13)16-12-5-7-19(17,18)8-6-12/h1-4,12-14,16H,5-9H2/t13-,14+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine?
N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine has a molecular weight of 344.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 71522622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).