5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole

C11H14N4S2 — CID 151701206

IUPAC5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole
SMILESc1ccc(CSCCCSc2nn[nH]n2)cc1
InChIInChI=1S/C11H14N4S2/c1-2-5-10(6-3-1)9-16-7-4-8-17-11-12-14-15-13-11/h1-3,5-6H,4,7-9H2,(H,12,13,14,15)
InChIKeyREQCSFVCFYZIBP-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.62
Rot. Bonds7

About 5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole

5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole (PubChem CID 151701206) has the molecular formula C11H14N4S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole.

Molecular Properties

Compound Name5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole
PubChem CID151701206
Molecular FormulaC11H14N4S2
Molecular Weight266.39 g/mol
Exact Mass266.07
IUPAC Name5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole
SMILESc1ccc(CSCCCSc2nn[nH]n2)cc1
InChIInChI=1S/C11H14N4S2/c1-2-5-10(6-3-1)9-16-7-4-8-17-11-12-14-15-13-11/h1-3,5-6H,4,7-9H2,(H,12,13,14,15)
InChIKeyREQCSFVCFYZIBP-UHFFFAOYSA-N
XLogP2.62
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
2-[3-(2H-tetrazol-5-ylsulfanyl)propylsulfanyl]pyridine
CID 151884839
N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide
CID 21295517
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
5-(2H-tetrazol-5-ylsulfanylmethylsulfanyl)-2H-tetrazole
CID 54214977
4-benzylsulfanylbutanoic acid
CID 22388924
4-isothiocyanatobutylsulfanylmethylbenzene
CID 71699223
2-fluoroethylsulfanylmethylbenzene
CID 15639805
2-benzylsulfanylethyl(trifluoro)silane
CID 71331448
5-(1-benzylsulfanylethyl)-2H-tetrazole
CID 174272780
tris(4-benzylsulfanylbutyl) borate
CID 139922331

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole?
The IUPAC name of 5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole (CID 151701206) is 5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole.
What is the SMILES notation for 5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole?
The canonical SMILES for 5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole is c1ccc(CSCCCSc2nn[nH]n2)cc1.
What is the InChIKey of 5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole?
The InChIKey is REQCSFVCFYZIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c1-2-5-10(6-3-1)9-16-7-4-8-17-11-12-14-15-13-11/h1-3,5-6H,4,7-9H2,(H,12,13,14,15).
What are the key properties of 5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole?
5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole has a molecular weight of 266.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole is sourced from PubChem (CID 151701206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).