(4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine

C14H15BrN2S — CID 1204737

IUPAC(4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine
SMILESNC1=NC2=C(CCCC2)[C@H](c2ccc(Br)cc2)S1
InChIInChI=1S/C14H15BrN2S/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)17-14(16)18-13/h5-8,13H,1-4H2,(H2,16,17)/t13-/m0/s1
InChIKeyJGCJEAQNDBIFQH-ZDUSSCGKSA-N
MW323.26 g/mol
LogP4.38
Rot. Bonds1

About (4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine

(4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 1204737) has the molecular formula C14H15BrN2S and a molecular weight of 323.26 g/mol. Its IUPAC name is (4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine
PubChem CID1204737
Molecular FormulaC14H15BrN2S
Molecular Weight323.26 g/mol
Exact Mass322.01
IUPAC Name(4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine
SMILESNC1=NC2=C(CCCC2)[C@H](c2ccc(Br)cc2)S1
InChIInChI=1S/C14H15BrN2S/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)17-14(16)18-13/h5-8,13H,1-4H2,(H2,16,17)/t13-/m0/s1
InChIKeyJGCJEAQNDBIFQH-ZDUSSCGKSA-N
XLogP4.38
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of (4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine (CID 1204737) is (4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for (4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for (4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine is NC1=NC2=C(CCCC2)[C@H](c2ccc(Br)cc2)S1.
What is the InChIKey of (4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is JGCJEAQNDBIFQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15BrN2S/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)17-14(16)18-13/h5-8,13H,1-4H2,(H2,16,17)/t13-/m0/s1.
What are the key properties of (4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine?
(4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 323.26 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 1204737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).