(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

C17H14N4OS — CID 177375602

IUPAC(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESCc1ccccc1-n1nnnc1S[C@H]1Cc2ccccc2C1=O
InChIInChI=1S/C17H14N4OS/c1-11-6-2-5-9-14(11)21-17(18-19-20-21)23-15-10-12-7-3-4-8-13(12)16(15)22/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyQEWQHCMDXBNQKL-HNNXBMFYSA-N
MW322.39 g/mol
LogP2.87
Rot. Bonds3

About (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (PubChem CID 177375602) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
PubChem CID177375602
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESCc1ccccc1-n1nnnc1S[C@H]1Cc2ccccc2C1=O
InChIInChI=1S/C17H14N4OS/c1-11-6-2-5-9-14(11)21-17(18-19-20-21)23-15-10-12-7-3-4-8-13(12)16(15)22/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyQEWQHCMDXBNQKL-HNNXBMFYSA-N
XLogP2.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (CID 177375602) is (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is Cc1ccccc1-n1nnnc1S[C@H]1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is QEWQHCMDXBNQKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-11-6-2-5-9-14(11)21-17(18-19-20-21)23-15-10-12-7-3-4-8-13(12)16(15)22/h2-9,15H,10H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 322.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 177375602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).