3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid

C11H18N4O3S — CID 21295618

IUPAC3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nnnn1C1CCC(O)CC1
InChIInChI=1S/C11H18N4O3S/c16-9-3-1-8(2-4-9)15-10(12-13-14-15)7-19-6-5-11(17)18/h8-9,16H,1-7H2,(H,17,18)
InChIKeyIEYZYOIJGWABKX-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.86
Rot. Bonds6

About 3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid

3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid (PubChem CID 21295618) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
PubChem CID21295618
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nnnn1C1CCC(O)CC1
InChIInChI=1S/C11H18N4O3S/c16-9-3-1-8(2-4-9)15-10(12-13-14-15)7-19-6-5-11(17)18/h8-9,16H,1-7H2,(H,17,18)
InChIKeyIEYZYOIJGWABKX-UHFFFAOYSA-N
XLogP0.86
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
CID 21295623
3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208284
3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208283
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208288
3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
CID 21295412
(2R)-N-cyclopropyl-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]propanamide
CID 94192936
1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62054553
1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056126
4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline
CID 71993084
2-[[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813786
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630021
2-[1-[(1-cyclopropyltetrazol-5-yl)methyl-methylamino]cyclohexyl]acetic acid
CID 65242716

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid (CID 21295618) is 3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1nnnn1C1CCC(O)CC1.
What is the InChIKey of 3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
The InChIKey is IEYZYOIJGWABKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c16-9-3-1-8(2-4-9)15-10(12-13-14-15)7-19-6-5-11(17)18/h8-9,16H,1-7H2,(H,17,18).
What are the key properties of 3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 286.36 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 21295618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).