2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid

C13H16O3S — CID 155672872

IUPAC2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid
SMILESCC(=CCCOCSc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O3S/c1-11(13(14)15)6-5-9-16-10-17-12-7-3-2-4-8-12/h2-4,6-8H,5,9-10H2,1H3,(H,14,15)
InChIKeyGDLMQIVOAHBWHY-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.17
Rot. Bonds7

About 2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid

2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid (PubChem CID 155672872) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid
PubChem CID155672872
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid
SMILESCC(=CCCOCSc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O3S/c1-11(13(14)15)6-5-9-16-10-17-12-7-3-2-4-8-12/h2-4,6-8H,5,9-10H2,1H3,(H,14,15)
InChIKeyGDLMQIVOAHBWHY-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
2-methyl-5-(2-methylphenoxy)pent-2-enoic acid
CID 66809689
2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid
CID 155672864
2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620
(E)-2-methyl-9-phenoxynon-2-enoic acid
CID 118914903
2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid
CID 91283637
(E)-2-methyl-11-phenylmethoxyundec-2-enoic acid
CID 142611207
5-[2-(dimethylamino)ethoxy]-2-methylpent-2-enoic acid
CID 173097530
2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
2-methyl-5-sulfanyloxypent-2-enoic acid
CID 57297654
2-methyl-5-pent-4-enoxypent-2-enoic acid
CID 90804613
(E)-6-phenylsulfanylhex-3-en-2-one
CID 71110058

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid?
The IUPAC name of 2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid (CID 155672872) is 2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid?
The canonical SMILES for 2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid is CC(=CCCOCSc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid?
The InChIKey is GDLMQIVOAHBWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-11(13(14)15)6-5-9-16-10-17-12-7-3-2-4-8-12/h2-4,6-8H,5,9-10H2,1H3,(H,14,15).
What are the key properties of 2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid?
2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid has a molecular weight of 252.33 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(phenylsulfanylmethoxy)pent-2-enoic acid is sourced from PubChem (CID 155672872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).