(Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid

C8H14O3S — CID 137347963

IUPAC(Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid
SMILESCSCC/C=C\[C@@H](O)CC(=O)O
InChIInChI=1S/C8H14O3S/c1-12-5-3-2-4-7(9)6-8(10)11/h2,4,7,9H,3,5-6H2,1H3,(H,10,11)/b4-2-/t7-/m1/s1
InChIKeyXJDXZZBSTXLALG-DQZUBPPWSA-N
MW190.26 g/mol
LogP1.13
Rot. Bonds6

About (Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid

(Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid (PubChem CID 137347963) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid.

Molecular Properties

Compound Name(Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid
PubChem CID137347963
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid
SMILESCSCC/C=C\[C@@H](O)CC(=O)O
InChIInChI=1S/C8H14O3S/c1-12-5-3-2-4-7(9)6-8(10)11/h2,4,7,9H,3,5-6H2,1H3,(H,10,11)/b4-2-/t7-/m1/s1
InChIKeyXJDXZZBSTXLALG-DQZUBPPWSA-N
XLogP1.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid?
The IUPAC name of (Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid (CID 137347963) is (Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid.
What is the SMILES notation for (Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid?
The canonical SMILES for (Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid is CSCC/C=C\[C@@H](O)CC(=O)O.
What is the InChIKey of (Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid?
The InChIKey is XJDXZZBSTXLALG-DQZUBPPWSA-N. The full InChI is InChI=1S/C8H14O3S/c1-12-5-3-2-4-7(9)6-8(10)11/h2,4,7,9H,3,5-6H2,1H3,(H,10,11)/b4-2-/t7-/m1/s1.
What are the key properties of (Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid?
(Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid has a molecular weight of 190.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-hydroxy-7-methylsulfanylhept-4-enoic acid is sourced from PubChem (CID 137347963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).