1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

C18H18N4OS — CID 2615658

IUPAC1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H18N4OS/c1-12-5-8-15(9-6-12)22-18(19-20-21-22)24-11-17(23)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3
InChIKeyMYEDNAZVGGDZQN-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.56
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2615658) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2615658
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H18N4OS/c1-12-5-8-15(9-6-12)22-18(19-20-21-22)24-11-17(23)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3
InChIKeyMYEDNAZVGGDZQN-UHFFFAOYSA-N
XLogP3.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452307
1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
CID 863328
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
CID 1455221
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7561504
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4036289
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 17445673

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2615658) is 1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is MYEDNAZVGGDZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12-5-8-15(9-6-12)22-18(19-20-21-22)24-11-17(23)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 338.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2615658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).