2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid

C10H18N4O3S — CID 114125789

IUPAC2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid
SMILESCOCCC(C)(C)Cn1nnnc1SCC(=O)O
InChIInChI=1S/C10H18N4O3S/c1-10(2,4-5-17-3)7-14-9(11-12-13-14)18-6-8(15)16/h4-7H2,1-3H3,(H,15,16)
InChIKeyVGINKMPCTLBXDC-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.91
Rot. Bonds8

About 2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 114125789) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID114125789
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid
SMILESCOCCC(C)(C)Cn1nnnc1SCC(=O)O
InChIInChI=1S/C10H18N4O3S/c1-10(2,4-5-17-3)7-14-9(11-12-13-14)18-6-8(15)16/h4-7H2,1-3H3,(H,15,16)
InChIKeyVGINKMPCTLBXDC-UHFFFAOYSA-N
XLogP0.91
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid
CID 113411581
2-[5-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanyltetrazol-1-yl]acetic acid
CID 106988381
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-[1-[3-[methyl(propan-2-yl)amino]propyl]tetrazol-5-yl]sulfanylacetic acid
CID 114139243
N-(3-methoxypropyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 36795278
2-[1-[3-(diethylamino)propyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070562
3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid
CID 79630235
2-(1-benzyltetrazol-5-yl)sulfanyl-N-tert-butylacetamide
CID 51258381
2-[1-(2-pyrazol-1-ylethyl)tetrazol-5-yl]sulfanylacetic acid
CID 54951501
2-[1-[(2-chloro-6-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetic acid
CID 103293100
2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 3212975
2-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]tetrazol-5-yl]sulfanylacetic acid
CID 63281040

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid (CID 114125789) is 2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid is COCCC(C)(C)Cn1nnnc1SCC(=O)O.
What is the InChIKey of 2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is VGINKMPCTLBXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-10(2,4-5-17-3)7-14-9(11-12-13-14)18-6-8(15)16/h4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 274.35 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 114125789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).