2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

C14H18N2OS3 — CID 112776296

IUPAC2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCCOc2cc(C)ccc2C)s1
InChIInChI=1S/C14H18N2OS3/c1-4-18-13-15-16-14(20-13)19-8-7-17-12-9-10(2)5-6-11(12)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyQPYQXOOKNCTBIQ-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.44
Rot. Bonds7

About 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (PubChem CID 112776296) has the molecular formula C14H18N2OS3 and a molecular weight of 326.51 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
PubChem CID112776296
Molecular FormulaC14H18N2OS3
Molecular Weight326.51 g/mol
Exact Mass326.06
IUPAC Name2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCCOc2cc(C)ccc2C)s1
InChIInChI=1S/C14H18N2OS3/c1-4-18-13-15-16-14(20-13)19-8-7-17-12-9-10(2)5-6-11(12)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyQPYQXOOKNCTBIQ-UHFFFAOYSA-N
XLogP4.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 60605128
2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 47095941
1,4-dimethyl-2-pentoxybenzene
CID 59184214
4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid
CID 79149167
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 112785571
N-(2,4-dimethylphenyl)-5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7825135
1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 84602760
1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 85456397
N-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
CID 2652407
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 47096285
3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 21373808

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (CID 112776296) is 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is CCSc1nnc(SCCOc2cc(C)ccc2C)s1.
What is the InChIKey of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The InChIKey is QPYQXOOKNCTBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS3/c1-4-18-13-15-16-14(20-13)19-8-7-17-12-9-10(2)5-6-11(12)3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole has a molecular weight of 326.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 112776296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).