2-methyl-5-sulfanyloxypent-2-enoic acid

C6H10O3S — CID 57297654

IUPAC2-methyl-5-sulfanyloxypent-2-enoic acid
SMILESCC(=CCCOS)C(=O)O
InChIInChI=1S/C6H10O3S/c1-5(6(7)8)3-2-4-9-10/h3,10H,2,4H2,1H3,(H,7,8)
InChIKeyWNMBUJAKGMRXCT-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.27
Rot. Bonds4

About 2-methyl-5-sulfanyloxypent-2-enoic acid

2-methyl-5-sulfanyloxypent-2-enoic acid (PubChem CID 57297654) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-methyl-5-sulfanyloxypent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-sulfanyloxypent-2-enoic acid
PubChem CID57297654
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2-methyl-5-sulfanyloxypent-2-enoic acid
SMILESCC(=CCCOS)C(=O)O
InChIInChI=1S/C6H10O3S/c1-5(6(7)8)3-2-4-9-10/h3,10H,2,4H2,1H3,(H,7,8)
InChIKeyWNMBUJAKGMRXCT-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620
2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246
5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 173221396
6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
CID 91086450
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
5-butan-2-yloxy-2-methylpent-2-enoic acid
CID 57236242
5-[2-(dimethylamino)ethoxy]-2-methylpent-2-enoic acid
CID 173097530
2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
2-methyl-6-oxohept-2-enoic acid
CID 85419897
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 90742371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-sulfanyloxypent-2-enoic acid?
The IUPAC name of 2-methyl-5-sulfanyloxypent-2-enoic acid (CID 57297654) is 2-methyl-5-sulfanyloxypent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-sulfanyloxypent-2-enoic acid?
The canonical SMILES for 2-methyl-5-sulfanyloxypent-2-enoic acid is CC(=CCCOS)C(=O)O.
What is the InChIKey of 2-methyl-5-sulfanyloxypent-2-enoic acid?
The InChIKey is WNMBUJAKGMRXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5(6(7)8)3-2-4-9-10/h3,10H,2,4H2,1H3,(H,7,8).
What are the key properties of 2-methyl-5-sulfanyloxypent-2-enoic acid?
2-methyl-5-sulfanyloxypent-2-enoic acid has a molecular weight of 162.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-sulfanyloxypent-2-enoic acid is sourced from PubChem (CID 57297654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).