(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one

C16H13ClN4OS — CID 2121300

IUPAC(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@H](Sc1nnnn1-c1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN4OS/c1-11(15(22)12-6-5-7-13(17)10-12)23-16-18-19-20-21(16)14-8-3-2-4-9-14/h2-11H,1H3/t11-/m0/s1
InChIKeyAVHPYNCJXIRALB-NSHDSACASA-N
MW344.83 g/mol
LogP3.68
Rot. Bonds5

About (2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one

(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 2121300) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is (2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID2121300
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@H](Sc1nnnn1-c1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN4OS/c1-11(15(22)12-6-5-7-13(17)10-12)23-16-18-19-20-21(16)14-8-3-2-4-9-14/h2-11H,1H3/t11-/m0/s1
InChIKeyAVHPYNCJXIRALB-NSHDSACASA-N
XLogP3.68
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-hydroxy-3-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 3777004
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 8860177
(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621505
(2R)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621507
1-(3-chlorophenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8859984
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 8859071
(2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
CID 8859379
(2R)-1-(4-chlorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8521893
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 2129147
(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7865453
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8859040

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (CID 2121300) is (2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is C[C@H](Sc1nnnn1-c1ccccc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is AVHPYNCJXIRALB-NSHDSACASA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-11(15(22)12-6-5-7-13(17)10-12)23-16-18-19-20-21(16)14-8-3-2-4-9-14/h2-11H,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 344.83 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 2121300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).