4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid

C14H24N4O2S — CID 63100294

IUPAC4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C1CCC(C(=O)O)C(Sc2nnnn2C)C1
InChIInChI=1S/C14H24N4O2S/c1-5-14(2,3)9-6-7-10(12(19)20)11(8-9)21-13-15-16-17-18(13)4/h9-11H,5-8H2,1-4H3,(H,19,20)
InChIKeyURLJEBRSZVNQDO-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.61
Rot. Bonds5

About 4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid

4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 63100294) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID63100294
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C1CCC(C(=O)O)C(Sc2nnnn2C)C1
InChIInChI=1S/C14H24N4O2S/c1-5-14(2,3)9-6-7-10(12(19)20)11(8-9)21-13-15-16-17-18(13)4/h9-11H,5-8H2,1-4H3,(H,19,20)
InChIKeyURLJEBRSZVNQDO-UHFFFAOYSA-N
XLogP2.61
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid (CID 63100294) is 4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid is CCC(C)(C)C1CCC(C(=O)O)C(Sc2nnnn2C)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is URLJEBRSZVNQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-5-14(2,3)9-6-7-10(12(19)20)11(8-9)21-13-15-16-17-18(13)4/h9-11H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid?
4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63100294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).