(1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine

C10H12BrN5S — CID 55183177

IUPAC(1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2nnnn2C)c(Br)c1
InChIInChI=1S/C10H12BrN5S/c1-6(12)7-3-4-9(8(11)5-7)17-10-13-14-15-16(10)2/h3-6H,12H2,1-2H3/t6-/m0/s1
InChIKeyQNKQHMVDXMCIJH-LURJTMIESA-N
MW314.21 g/mol
LogP2.14
Rot. Bonds3

About (1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine

(1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine (PubChem CID 55183177) has the molecular formula C10H12BrN5S and a molecular weight of 314.21 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
PubChem CID55183177
Molecular FormulaC10H12BrN5S
Molecular Weight314.21 g/mol
Exact Mass313.00
IUPAC Name(1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2nnnn2C)c(Br)c1
InChIInChI=1S/C10H12BrN5S/c1-6(12)7-3-4-9(8(11)5-7)17-10-13-14-15-16(10)2/h3-6H,12H2,1-2H3/t6-/m0/s1
InChIKeyQNKQHMVDXMCIJH-LURJTMIESA-N
XLogP2.14
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine (CID 55183177) is (1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine is C[C@H](N)c1ccc(Sc2nnnn2C)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine?
The InChIKey is QNKQHMVDXMCIJH-LURJTMIESA-N. The full InChI is InChI=1S/C10H12BrN5S/c1-6(12)7-3-4-9(8(11)5-7)17-10-13-14-15-16(10)2/h3-6H,12H2,1-2H3/t6-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine?
(1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine has a molecular weight of 314.21 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 55183177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).