5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole

C13H18N4OS — CID 47115035

IUPAC5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole
SMILESCc1cc(C)cc(OCCCSc2nnnn2C)c1
InChIInChI=1S/C13H18N4OS/c1-10-7-11(2)9-12(8-10)18-5-4-6-19-13-14-15-16-17(13)3/h7-9H,4-6H2,1-3H3
InChIKeyFKPUPAMTRISKCP-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.39
Rot. Bonds6

About 5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole

5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole (PubChem CID 47115035) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole
PubChem CID47115035
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole
SMILESCc1cc(C)cc(OCCCSc2nnnn2C)c1
InChIInChI=1S/C13H18N4OS/c1-10-7-11(2)9-12(8-10)18-5-4-6-19-13-14-15-16-17(13)3/h7-9H,4-6H2,1-3H3
InChIKeyFKPUPAMTRISKCP-UHFFFAOYSA-N
XLogP2.39
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.39
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

[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine
CID 43530185
3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
CID 63099785
3-(1-methyltetrazol-5-yl)sulfanylpropan-1-ol
CID 43388613
4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]pyridine
CID 3061975
[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]methanamine
CID 43530184
2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine
CID 43530181
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 55390447
4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]pyrimidine
CID 13138450
N,N-dimethyl-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 44665530
1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine
CID 114419673
2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine
CID 13061945
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole (CID 47115035) is 5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole is Cc1cc(C)cc(OCCCSc2nnnn2C)c1.
What is the InChIKey of 5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole?
The InChIKey is FKPUPAMTRISKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-10-7-11(2)9-12(8-10)18-5-4-6-19-13-14-15-16-17(13)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole?
5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole has a molecular weight of 278.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 47115035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).