2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid

C10H17N9O2S2 — CID 56983415

IUPAC2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid
SMILESCN(C)CCn1nnnc1SCCSc1nnnn1CC(=O)O
InChIInChI=1S/C10H17N9O2S2/c1-17(2)3-4-18-9(11-13-15-18)22-5-6-23-10-12-14-16-19(10)7-8(20)21/h3-7H2,1-2H3,(H,20,21)
InChIKeyDOOKUUHIJQYUFE-UHFFFAOYSA-N
MW359.44 g/mol
LogP-0.81
Rot. Bonds10

About 2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid

2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 56983415) has the molecular formula C10H17N9O2S2 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid
PubChem CID56983415
Molecular FormulaC10H17N9O2S2
Molecular Weight359.44 g/mol
Exact Mass359.09
IUPAC Name2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid
SMILESCN(C)CCn1nnnc1SCCSc1nnnn1CC(=O)O
InChIInChI=1S/C10H17N9O2S2/c1-17(2)3-4-18-9(11-13-15-18)22-5-6-23-10-12-14-16-19(10)7-8(20)21/h3-7H2,1-2H3,(H,20,21)
InChIKeyDOOKUUHIJQYUFE-UHFFFAOYSA-N
XLogP-0.81
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.44
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid (CID 56983415) is 2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid is CN(C)CCn1nnnc1SCCSc1nnnn1CC(=O)O.
What is the InChIKey of 2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid?
The InChIKey is DOOKUUHIJQYUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N9O2S2/c1-17(2)3-4-18-9(11-13-15-18)22-5-6-23-10-12-14-16-19(10)7-8(20)21/h3-7H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid?
2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 359.44 g/mol, XLogP of -0.81, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 56983415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).