(4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine

C9H10BrNS — CID 130625445

IUPAC(4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine
SMILESN[C@H]1CCSc2cccc(Br)c21
InChIInChI=1S/C9H10BrNS/c10-6-2-1-3-8-9(6)7(11)4-5-12-8/h1-3,7H,4-5,11H2/t7-/m0/s1
InChIKeyYFTXIVMQTVMQJM-ZETCQYMHSA-N
MW244.16 g/mol
LogP2.94
Rot. Bonds

About (4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine

(4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 130625445) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is (4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID130625445
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name(4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine
SMILESN[C@H]1CCSc2cccc(Br)c21
InChIInChI=1S/C9H10BrNS/c10-6-2-1-3-8-9(6)7(11)4-5-12-8/h1-3,7H,4-5,11H2/t7-/m0/s1
InChIKeyYFTXIVMQTVMQJM-ZETCQYMHSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine (CID 130625445) is (4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine is N[C@H]1CCSc2cccc(Br)c21.
What is the InChIKey of (4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is YFTXIVMQTVMQJM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10BrNS/c10-6-2-1-3-8-9(6)7(11)4-5-12-8/h1-3,7H,4-5,11H2/t7-/m0/s1.
What are the key properties of (4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 244.16 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 130625445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).