2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium

C13H18N5O2S+ — CID 7450464

IUPAC2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
SMILESCn1nnnc1SCC[NH2+]Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17N5O2S/c1-18-13(15-16-17-18)21-7-4-14-9-10-2-3-11-12(8-10)20-6-5-19-11/h2-3,8,14H,4-7,9H2,1H3/p+1
InChIKeyRVWHSNPIEGOUBI-UHFFFAOYSA-O
MW308.39 g/mol
LogP-0.16
Rot. Bonds6

About 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium (PubChem CID 7450464) has the molecular formula C13H18N5O2S+ and a molecular weight of 308.39 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
PubChem CID7450464
Molecular FormulaC13H18N5O2S+
Molecular Weight308.39 g/mol
Exact Mass308.12
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
SMILESCn1nnnc1SCC[NH2+]Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17N5O2S/c1-18-13(15-16-17-18)21-7-4-14-9-10-2-3-11-12(8-10)20-6-5-19-11/h2-3,8,14H,4-7,9H2,1H3/p+1
InChIKeyRVWHSNPIEGOUBI-UHFFFAOYSA-O
XLogP-0.16
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7248407
2-(1-methyltetrazol-5-yl)sulfanylethyl-(pyridin-4-ylmethyl)azanium
CID 7005222
(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7449437
(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639828
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride
CID 44664242
[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 8622356
[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639858
[5-(2-fluorophenyl)furan-2-yl]methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7248404
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9405382
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2099111
(2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639757

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium (CID 7450464) is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium is Cn1nnnc1SCC[NH2+]Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
The InChIKey is RVWHSNPIEGOUBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N5O2S/c1-18-13(15-16-17-18)21-7-4-14-9-10-2-3-11-12(8-10)20-6-5-19-11/h2-3,8,14H,4-7,9H2,1H3/p+1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium has a molecular weight of 308.39 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium is sourced from PubChem (CID 7450464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).