(2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol

C12H15BrN4OS — CID 99838689

IUPAC(2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol
SMILESCSC[C@@H](O)Cn1nnnc1Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrN4OS/c1-19-8-11(18)7-17-12(14-15-16-17)6-9-2-4-10(13)5-3-9/h2-5,11,18H,6-8H2,1H3/t11-/m0/s1
InChIKeyNUOIWTBOELSRIH-NSHDSACASA-N
MW343.25 g/mol
LogP1.75
Rot. Bonds6

About (2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol

(2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol (PubChem CID 99838689) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is (2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol
PubChem CID99838689
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name(2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol
SMILESCSC[C@@H](O)Cn1nnnc1Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrN4OS/c1-19-8-11(18)7-17-12(14-15-16-17)6-9-2-4-10(13)5-3-9/h2-5,11,18H,6-8H2,1H3/t11-/m0/s1
InChIKeyNUOIWTBOELSRIH-NSHDSACASA-N
XLogP1.75
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol?
The IUPAC name of (2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol (CID 99838689) is (2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol is CSC[C@@H](O)Cn1nnnc1Cc1ccc(Br)cc1.
What is the InChIKey of (2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol?
The InChIKey is NUOIWTBOELSRIH-NSHDSACASA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-19-8-11(18)7-17-12(14-15-16-17)6-9-2-4-10(13)5-3-9/h2-5,11,18H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol?
(2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol has a molecular weight of 343.25 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 99838689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).