4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid

C15H18N4O2S — CID 671906

IUPAC4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C15H18N4O2S/c20-14(21)12-8-6-11(7-9-12)10-22-15-16-17-18-19(15)13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,20,21)
InChIKeyWKNFZWHJUZCMBP-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.17
Rot. Bonds5

About 4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid

4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid (PubChem CID 671906) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid
PubChem CID671906
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C15H18N4O2S/c20-14(21)12-8-6-11(7-9-12)10-22-15-16-17-18-19(15)13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,20,21)
InChIKeyWKNFZWHJUZCMBP-UHFFFAOYSA-N
XLogP3.17
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid (CID 671906) is 4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnnn2C2CCCCC2)cc1.
What is the InChIKey of 4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The InChIKey is WKNFZWHJUZCMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c20-14(21)12-8-6-11(7-9-12)10-22-15-16-17-18-19(15)13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,20,21).
What are the key properties of 4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid has a molecular weight of 318.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 671906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).