(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine

C14H16BrNO2S — CID 95139501

IUPAC(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(Cc1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16BrNO2S/c1-2-8-16(14-7-9-19(17,18)11-14)10-12-3-5-13(15)6-4-12/h1,3-6,14H,7-11H2/t14-/m1/s1
InChIKeyDOPUZSVUBFPQDD-CQSZACIVSA-N
MW342.26 g/mol
LogP2.07
Rot. Bonds4

About (3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine

(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (PubChem CID 95139501) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is (3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
PubChem CID95139501
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Name(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(Cc1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16BrNO2S/c1-2-8-16(14-7-9-19(17,18)11-14)10-12-3-5-13(15)6-4-12/h1,3-6,14H,7-11H2/t14-/m1/s1
InChIKeyDOPUZSVUBFPQDD-CQSZACIVSA-N
XLogP2.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 84593347
(3R)-1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 97157233
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide
CID 55913299
(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 100701769
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
(3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 129437128
2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55831225
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 56574767

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The IUPAC name of (3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (CID 95139501) is (3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.
What is the SMILES notation for (3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The canonical SMILES for (3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is C#CCN(Cc1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The InChIKey is DOPUZSVUBFPQDD-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-2-8-16(14-7-9-19(17,18)11-14)10-12-3-5-13(15)6-4-12/h1,3-6,14H,7-11H2/t14-/m1/s1.
What are the key properties of (3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine has a molecular weight of 342.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is sourced from PubChem (CID 95139501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).