4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid

C9H16O3S — CID 77112736

IUPAC4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSCC(C)CO)C(=O)O
InChIInChI=1S/C9H16O3S/c1-7(5-10)6-13-4-3-8(2)9(11)12/h3,7,10H,4-6H2,1-2H3,(H,11,12)
InChIKeyFPBNGWVICRYWCK-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.38
Rot. Bonds6

About 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid

4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid (PubChem CID 77112736) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid
PubChem CID77112736
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSCC(C)CO)C(=O)O
InChIInChI=1S/C9H16O3S/c1-7(5-10)6-13-4-3-8(2)9(11)12/h3,7,10H,4-6H2,1-2H3,(H,11,12)
InChIKeyFPBNGWVICRYWCK-UHFFFAOYSA-N
XLogP1.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid?
The IUPAC name of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid (CID 77112736) is 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid is CC(=CCSCC(C)CO)C(=O)O.
What is the InChIKey of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid?
The InChIKey is FPBNGWVICRYWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(5-10)6-13-4-3-8(2)9(11)12/h3,7,10H,4-6H2,1-2H3,(H,11,12).
What are the key properties of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid?
4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid has a molecular weight of 204.29 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylbut-2-enoic acid is sourced from PubChem (CID 77112736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).