4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid

C11H18N4O2S — CID 54491344

IUPAC4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid
SMILESO=C(S)CCCc1nnnn1C1CCCCC1O
InChIInChI=1S/C11H18N4O2S/c16-9-5-2-1-4-8(9)15-10(12-13-14-15)6-3-7-11(17)18/h8-9,16H,1-7H2,(H,17,18)
InChIKeyXVYALIUCVYBJNW-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.93
Rot. Bonds5

About 4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid

4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid (PubChem CID 54491344) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid.

Molecular Properties

Compound Name4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid
PubChem CID54491344
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid
SMILESO=C(S)CCCc1nnnn1C1CCCCC1O
InChIInChI=1S/C11H18N4O2S/c16-9-5-2-1-4-8(9)15-10(12-13-14-15)6-3-7-11(17)18/h8-9,16H,1-7H2,(H,17,18)
InChIKeyXVYALIUCVYBJNW-UHFFFAOYSA-N
XLogP0.93
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid?
The IUPAC name of 4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid (CID 54491344) is 4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid.
What is the SMILES notation for 4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid?
The canonical SMILES for 4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid is O=C(S)CCCc1nnnn1C1CCCCC1O.
What is the InChIKey of 4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid?
The InChIKey is XVYALIUCVYBJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c16-9-5-2-1-4-8(9)15-10(12-13-14-15)6-3-7-11(17)18/h8-9,16H,1-7H2,(H,17,18).
What are the key properties of 4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid?
4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid has a molecular weight of 270.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxycyclohexyl)tetrazol-5-yl]butanethioic S-acid is sourced from PubChem (CID 54491344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).