(4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C9H10BrNO2S — CID 131128665

IUPAC(4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESN[C@H]1CCS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C9H10BrNO2S/c10-6-1-2-7-8(11)3-4-14(12,13)9(7)5-6/h1-2,5,8H,3-4,11H2/t8-/m0/s1
InChIKeyUGIVFORVNIDTSP-QMMMGPOBSA-N
MW276.15 g/mol
LogP1.63
Rot. Bonds

About (4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

(4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 131128665) has the molecular formula C9H10BrNO2S and a molecular weight of 276.15 g/mol. Its IUPAC name is (4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID131128665
Molecular FormulaC9H10BrNO2S
Molecular Weight276.15 g/mol
Exact Mass274.96
IUPAC Name(4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESN[C@H]1CCS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C9H10BrNO2S/c10-6-1-2-7-8(11)3-4-14(12,13)9(7)5-6/h1-2,5,8H,3-4,11H2/t8-/m0/s1
InChIKeyUGIVFORVNIDTSP-QMMMGPOBSA-N
XLogP1.63
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 131128665) is (4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is N[C@H]1CCS(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of (4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is UGIVFORVNIDTSP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c10-6-1-2-7-8(11)3-4-14(12,13)9(7)5-6/h1-2,5,8H,3-4,11H2/t8-/m0/s1.
What are the key properties of (4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 276.15 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 131128665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).