5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole

C13H16F2N4O2S2 — CID 163297799

IUPAC5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole
SMILESCn1nnnc1SCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16F2N4O2S2/c1-19-12(16-17-18-19)22-10-6-5-9-13(14,15)23(20,21)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyMFLBRFBGZCXMRI-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.54
Rot. Bonds8

About 5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole

5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole (PubChem CID 163297799) has the molecular formula C13H16F2N4O2S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole.

Molecular Properties

Compound Name5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole
PubChem CID163297799
Molecular FormulaC13H16F2N4O2S2
Molecular Weight362.43 g/mol
Exact Mass362.07
IUPAC Name5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole
SMILESCn1nnnc1SCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16F2N4O2S2/c1-19-12(16-17-18-19)22-10-6-5-9-13(14,15)23(20,21)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyMFLBRFBGZCXMRI-UHFFFAOYSA-N
XLogP2.54
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 555562
5-[(1,1-dioxido-1-benzothiophen-3-yl)sulfanyl]-1-methyl-1H-tetrazole
CID 16763739
5-[2-(Benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole
CID 37045221
1-Cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole
CID 47073180
5-[3-(4-Fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47077523
1-Propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole
CID 55638347
1-Cyclopropyl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole
CID 55638348
2-[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
CID 56065977
5-[4-Fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1-propan-2-yltetrazole
CID 60218898
5-(4-Phenylsulfanylbutan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole
CID 71850196
5-[(2S)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole
CID 96542433
5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole
CID 96542434

Frequently Asked Questions

What is the IUPAC name of 5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole?
The IUPAC name of 5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole (CID 163297799) is 5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole.
What is the SMILES notation for 5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole?
The canonical SMILES for 5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole is Cn1nnnc1SCCCCC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole?
The InChIKey is MFLBRFBGZCXMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O2S2/c1-19-12(16-17-18-19)22-10-6-5-9-13(14,15)23(20,21)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole?
5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole has a molecular weight of 362.43 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(benzenesulfonyl)-5,5-difluoropentyl]sulfanyl-1-methyltetrazole is sourced from PubChem (CID 163297799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).