3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid

C13H14N4O3S — CID 76908825

IUPAC3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid
SMILESCn1nnnc1SCCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H14N4O3S/c1-17-13(14-15-16-17)21-8-7-20-11-4-2-3-10(9-11)5-6-12(18)19/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyCXPDKXAZIWRINM-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.48
Rot. Bonds7

About 3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid

3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid (PubChem CID 76908825) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid
PubChem CID76908825
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid
SMILESCn1nnnc1SCCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H14N4O3S/c1-17-13(14-15-16-17)21-8-7-20-11-4-2-3-10(9-11)5-6-12(18)19/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyCXPDKXAZIWRINM-UHFFFAOYSA-N
XLogP1.48
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
CID 63099785
[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]methanamine
CID 43530184
3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908859
3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 77042119
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908861
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 76908963
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid (CID 76908825) is 3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid is Cn1nnnc1SCCOc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid?
The InChIKey is CXPDKXAZIWRINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-17-13(14-15-16-17)21-8-7-20-11-4-2-3-10(9-11)5-6-12(18)19/h2-6,9H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid?
3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid has a molecular weight of 306.35 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).