2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one

C17H22N4OS — CID 46639134

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
SMILESCC(Sc1nnnn1C(C)(C)C)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H22N4OS/c1-11(23-16-18-19-20-21(16)17(2,3)4)15(22)14-9-8-12-6-5-7-13(12)10-14/h8-11H,5-7H2,1-4H3
InChIKeySJVJPNGLKFKNFQ-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.28
Rot. Bonds4

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one (PubChem CID 46639134) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
PubChem CID46639134
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
SMILESCC(Sc1nnnn1C(C)(C)C)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H22N4OS/c1-11(23-16-18-19-20-21(16)17(2,3)4)15(22)14-9-8-12-6-5-7-13(12)10-14/h8-11H,5-7H2,1-4H3
InChIKeySJVJPNGLKFKNFQ-UHFFFAOYSA-N
XLogP3.28
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one
CID 46638786
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4805143
1-(2,3-dihydro-1H-inden-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 42986064
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 41095867
N-[4-[2-(1-tert-butyltetrazol-5-yl)sulfanylpropanoyl]phenyl]butanamide
CID 18098754
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7875458
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7191943
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41292112
2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one
CID 55752396
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
CID 7915586
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 112817769
2-amino-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one;hydrochloride
CID 171323399

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one (CID 46639134) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one is CC(Sc1nnnn1C(C)(C)C)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one?
The InChIKey is SJVJPNGLKFKNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-11(23-16-18-19-20-21(16)17(2,3)4)15(22)14-9-8-12-6-5-7-13(12)10-14/h8-11H,5-7H2,1-4H3.
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one has a molecular weight of 330.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one is sourced from PubChem (CID 46639134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).